Tolyltriazole CAS#: 29385-43-1

By great_watson-int,
Structure of Tolyltriazole CAS# 29385-43-1
IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Tolyltriazole
IUPAC Name4-methyl-2H-benzotriazole
分子结构Structure of Tolyltriazole CAS# 29385-43-1
CAS编号 29385-43-1
EINECS Number249-596-6
MDL NumberMFCD00167158
Beilstein Registry Number105692
别名Seetec;TTA;olin53734;TOLYTRIAZOLE;Tolyltriazol;Tolutriazole;Stabinol MBTZ;TOLYLTRIAZOLE;cobratectt100;tdlyltriazole;CAS:29385-43-1
分子式C7H7N3
分子量133.151
InChIInChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChI KeyCMGDVUCDZOBDNL-UHFFFAOYSA-N
Canonical SMILESCc1cccc2c1nn[nH]2
Patent Information
No data available

Physical Data

AppearanceLight yellow to off-white granular or powder
Solubility<0.01 g/100 mL at 18 ºC
Refractive index1.5341 (estimate)
StabilityStable. Flammable. Incompatible with strong oxidizing agents.

Spectra

No data available

Route of Synthesis (ROS)

No data available

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH300: Fatal if swallowed H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H412 (97.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P270, P271, P273, P280, P301+P312, P304+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
For more detailed information, please visit ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationNo data available
Under the room temperature and away from light
StorageUnder the room temperature and away from light
Market PriceUSD 5/kg
Use Pattern
Tolyltriazole CAS#: 29385-43-1 is mainly used as anti rust and corrosion inhibitor for metals(such as silver, copper, zinc, lead, nickel, etc..)
For antirust oil(tallow) products, the gas phase corrosion inhibitor of copper and aldary, lubricant additive, cycle water treating compound and auto antifreeze
It also can be used with manifold scale inhibitor and sterilization algaecide, it work as corrosion inhibitor very well especially in close cycle cooling water system.

1H-Benzotriazole CAS#: 95-14-7

By great_watson-int,
Structure of 1,2,3-Benzotriazole CAS 95-14-7
IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1H-Benzotriazole
IUPAC Name2H-benzotriazole
分子结构Structure of 1,2,3-Benzotriazole CAS 95-14-7
CAS编号 95-14-7
EINECS Number202-394-1
MDL NumberMFCD00005699
Beilstein Registry Number112133
别名1,2,3-Benzotriazole, benzotriazoel, benzotriazole;CAS#: 95-14-7
分子式C6H5N3
分子量119.124
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChI KeyQRUDEWIWKLJBPS-UHFFFAOYSA-N
Canonical SMILESc1ccc2c(c1)[nH]nn2
Patent Information
Patent IDTitlePublication Date
KR2020/43648METHOD FOR PRODUCING 2,5-FURANDICARBOXYLIC ACID USING IONIC LIQUID AND CARBON DIOXIDE2020
CN111217766Synthetic method of visible light-promoted β – amine-based selenium ether (by machine translation)2020
CN109134392N2?- Alkene base benzene and triazole derivatives and its synthesis method (by machine translation)2019
CN110204499Method for regioselectively synthesizing N – 2-allyl -1, 2, 3 – triazole derivative (by machine translation)2019
CN110003187Polyfluoroalkyl-substituted benzofuran compound and preparation method thereof (by machine translation)2019

Physical Data

AppearanceWhite Needle, White granular,White powder,White flake
Solubility25 g/l in water (20 oC)
Refractive index1.5589 (estimate)
StabilityStable, but may be light sensitive. Incompatible with strong oxidizing agents, heavy metals.
Melting Point, °C Solvent (Melting Point)
98~99
96 – 97benzene
98~100dichloromethane, methanol
98CHCl3
98.5benzene, toluene
Boiling Point, °CPressure (Boiling Point), Torr
1807.50075
Density, g·cm-3Type (Density)
1.34
1.31crystallographic
Description (Adsorption (MCS))Solvent (Adsorption (MCS))Temperature (Adsorption (MCS)), °CComment (Adsorption (MCS))Partner (Adsorption (MCS))
Adsorptionaq. buffercopper
Adsorptionacetonitrile, wateroctadecyl silica gel
Further physical properties of the adsorbed moleculeacetonitrile, water20diaspher-100-C18
Adsorption isothermH2O25mercury
Further physical properties of the adsorbed moleculeaq. H2SO4copper
Further physical properties of the adsorbed moleculeinfluence of an electric field. Object(s) of Study: in the presence of catalysts. Object(s) of Study: decompositioncopper
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Further physical properties of the complexCCl425zinc 5,10,15,20-tetraphenylporphyrin
Further physical properties of the complexbenzene25zinc 5,10,15,20-tetraphenylporphyrin
IR spectrum of the complexCCl4acetonitrile
Stability constant of the complex with …CH2Cl224.9diiodine
UV/VIS spectrum of the complexdioxane4-nitro-phenol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1500
Chemical shifts, Spectrum13Cchloroform-d1125
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6, trifluoroacetic acid-d1300
Spectrum14Nliquid carbon dioxide, acetone50.7
Linewidth of NMR absorption14N
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CComment (IR Spectroscopy)
Bandsneat (no solvent, solid phase)
Bands, Spectrumpotassium bromide
Bandsgaseous matrix-261.16 – -259.16
SpectrumKBr900 – 600 1/cm
Spectrumgas1700 – 650 cm**(-1)
BandsD2O3077 – 213 cm**(-1)
Description (Mass Spectrometry)
liquid chromatography mass spectrometry (LCMS), spectrum
electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), spectrum
time-of-flight mass spectra (TOFMS), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), fragmentation pattern, spectrum
HRMS (High resolution mass spectrometry), Spectrum
spectrum, electron impact (EI)
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
SpectrumN,N-dimethyl-formamide
Spectrumwater256
in the presence of additive(s), Spectrumwater
Spectrumneat (no solvent, solid phase)180, 255, 270
Spectrumalkaline aq. solution
Spectrumgaseous matrixlow temperature
Absorption maximagaseous matrix268, 273, 279
UV/VIS
Spectrumaq. HCl / methanol, NaOH / methanol210 – 300 nm
Spectrumsodium methanolate / methanol200 – 300 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1H-Benzotriazole CAS 95-14-7
Route of Synthesis (ROS) of 1H-Benzotriazole CAS 95-14-7
ConditionsYield
With thionyl chloride In dichloromethane at 25℃; for 2h;97%
With thionyl chloride In dichloromethane at 20℃;93%
Stage #1: 1,2,3-Benzotriazole With thionyl chloride In tetrahydrofuran at 20℃; for 0.5h;
Stage #2: 2-thiophenylcarboxylic acid In tetrahydrofuran at 20℃; for 2h;
90%
With thionyl chloride
Stage #1: 1,2,3-Benzotriazole With thionyl chloride In dichloromethane at 20℃; for 0.5h; Inert atmosphere;
Stage #2: 2-thiophenylcarboxylic acid In dichloromethane at 20℃; for 2h; Inert atmosphere;

Safety and Hazards

Pictogram(s)exclamation-markenvironment
SignalWarning
GHS Hazard StatementsH302 (98.63%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (83.65%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (42%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H411 (12.11%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H412 (43.26%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P270, P271, P273, P280, P301+P312, P304+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, P391, and P501
(The corresponding statement to each P-code can be found at the?GHS Classification?page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code293399
StorageUnder the room temperature and away from light
Shelf Life2 yearS
Market PriceUSD 6/kg
Druglikeness
Lipinski rules component
分子量119.126
logP1.199
HBA3
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)41.57
Rotatable Bond (RotB)0
Matching Veber Rules2
Bioactivity
In vitro: Efficacy
Quantitative Results
pXParameterValue (qual)Value (quant)UnitTargetEffect
4inhibition rate<50%Teleost-specific glutathione S-transferase Gstr1 [zebra fish]:Wild
3.7IC50=200μMNtpase/Helicase NS3 [Hepatitis C virus]:Wild
3.41NOAEC46 mg/LToxic
3.26LC503.3mg/LToxic
3.11LOAEC92mg/LToxic
3.07EC50102mg/LToxic
2.28Ki (inhibition constant)5200μmenzyme:Wildantifungal agent
1.76MIC=17.6mMHigh voltage-activated calcium channel [rat]:Wild
ZI (zone of inhibition)8mmantibiotic agent
Activity(Gross effect)Active
percentage(Ionized)=0.0002%
tested(relative to control (100%))Not Publishedantibiotic agent
Use Pattern
1H-Benzotriazole CAS#: 95-14-7 Coating/paints/lacquers
1H-Benzotriazole CAS#: 95-14-7 photocatalyst in an acidic anti-mould and anti-fungal photocatalytic coating film composition
1H-Benzotriazole CAS#: 95-14-7 photocatlyst to generate strong oxidizing compounds which decompose harmful organic compounds and provide protection for the acidic environment by decomposing neutralizing chemicals from outside
ultraviolet absorbing agent
Anticorrosive agent for a liquid sterilant composition used for sterilizing medical instruments
as sequestering agent for the coloring composition for dyeing a fibrous structure
Remove mildew from trains