Pentafluorophenol CAS#: 771-61-9; 凯望编码 (ChemWhat Code): 37590

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Pentafluorophenol
IUPAC Name2,3,4,5,6-pentafluorophenol
分子结构Structure of Pentafluorophenol CAS 771-61-9
CAS编号 771-61-9
EINECS Number212-235-8
MDL NumberMFCD00002156
Beilstein Registry Number1912584
别名2,3,4,5,6-pentafluorophenol, Pentafluorophenol
分子式C6HF5O
分子量184.064
InChIInChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI KeyXBNGYFFABRKICK-UHFFFAOYSA-N
Canonical SMILESc1(c(c(c(c(c1F)F)F)F)F)O
Patent Information
Patent IDTitlePublication Date
CN110845560Phenylalanine amidated nucleotide derivative and preparation method and application thereof (by machine translation)2020
WO2019/43724PROCESSES FOR THE PREPARATION OF (S)-2-(2-(BENZOFURAN-6-CARBONYL)-5,7-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE-6-CARBOXAMIDO)-3-(3-(METHYLSULFONYL)PHENYL) PROPANOIC ACID AND POLYMORPHS THEREOF2019
CN108218937Nucleoside phosphoramidate compound optical isomer and its application (by machine translation)2018
CN105384603A synthetic phenol method of multi-fluoro compounds (by machine translation)2016
US2013/236468BENZODIOXANES IN COMBINATION WITH OTHER ACTIVES FOR INHIBITING LEUKOTRIENE PRODUCTION2013

Physical Data

AppearanceWhite to off-white crystalline powder
Solubilitysoluble
Flash Point162 °F
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
35 – 37
34 – 36
33.84 – 35.84
-3.16
13.84
Boiling Point, °CPressure (Boiling Point), Torr
110 – 115
143
417
6220
71 – 8170
143751
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.427358925
1.42758920
1.426358926
Density, g·cm-3Measurement Temperature, °CType (Density)
1.955-4.16crystallographic
1.95618.84crystallographic
1.3898 – 1.657650-175
1.751925
1.7622
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Association with compoundmethanol, water25ytterbium(III) triflate, perchloric acid
Stability constant of the complex with …CH2Cl2255,10,15-triphenyl-20-(8-quinolyl)porphyrin
Stability constant of the complex with … CH2Cl225[5,10,15-triphenyl-20-(8-quinolyl)porphyrinato]zinc(II)
Association with compoundCH2Cl2complementary molecular reactivity/recognition resins
NMR spectrum of the complexCDCl3dimethyl sulfoxide
IR spectrum of the complexdimethyl sulfoxide

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1H
Solid state NMR, Spectrum19F
Chemical shifts19Fdimethylsulfoxide-d62275
Chemical shifts1HCDCl3
Spin-spin coupling constantsCDCl3
Chemical shifts17O
NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CFrequency (NMR Spectroscopy), MHz
Spectrum
BandsCCl43645 – 950 cm**(-1)
SpectrumCCl43660 – 3500 cm**(-1)
BandsCCl4303574 cm**(-1)
SpectrumCH2Cl22500 – 3900 cm**(-1)
Description (Mass Spectrometry)
gas chromatography mass spectrometry (GCMS), spectrum
spectrum
high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum
negative ion spectroscopy
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumwater
tetrahydrofuran4603300
Absorption maximaethanol227, 269, 350
Absorption maximaaq. NaOH / ethanol
Loesung des Natrium-Salzes.		228, 273
Description (Raman Spectroscopy)
Raman intensities
Raman

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Pentafluorophenol CAS 771-61-9
Route of Synthesis (ROS) of Pentafluorophenol CAS 771-61-9
ConditionsYield
Stage #1: 2,3,4,5,6-pentafluorophenol; O-phenyl phosphorodichloridate With triethylamine In chloroform at 0℃; under 11251.1 Torr;
Stage #2: alanine isopropyl ester hydrochloride In chloroform Temperature;		88%
Stage #1: alanine isopropyl ester hydrochloride With N-ethyl-N,N-diisopropylamine In dichloromethane at -68℃; for 0.5h;
Stage #2: O-phenyl phosphorodichloridate In dichloromethane at -10℃; for 0.5h;
Stage #3: 2,3,4,5,6-pentafluorophenol With N-ethyl-N,N-diisopropylamine In dichloromethane		78%
Stage #1: O-phenyl phosphorodichloridate; alanine isopropyl ester hydrochloride With triethylamine In dichloromethane at -78 – 20℃; for 2h;
Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at -78 – 20℃; for 3h;		61.6%
Stage #1: O-phenyl phosphorodichloridate; alanine isopropyl ester hydrochloride With triethylamine In dichloromethane at -20 – 0℃; for 2.16667h; Inert atmosphere;
Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at -8 – 5℃;		56%
Stage #1: O-phenyl phosphorodichloridate; alanine isopropyl ester hydrochloride With triethylamine In dichloromethane at -20 – 0℃; for 1h; Inert atmosphere;
Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at -8 – 5℃;		56%
Stage #1: alanine isopropyl ester hydrochloride With triethylamine In dichloromethane at -70℃; for 0.25h;
Stage #2: O-phenyl phosphorodichloridate In dichloromethane at -70 – 0℃; for 4.5h;
Stage #3: 2,3,4,5,6-pentafluorophenol In dichloromethane at 0℃; for 4.33333h; optical yield given as %de;		34%

Safety and Hazards

Pictogram(s)corrosionexclamation-mark
SignalDanger
GHS Hazard StatementsH302 (24.53%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (24.53%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (15.09%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (75.47%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (77.36%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (77.36%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, 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 Code290810
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量184.065
logP2.421
HBA0
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.23
Rotatable Bond (RotB)0
Matching Veber Rules2
Bioactivity
In vitro: Efficacy
Quantitative Results
pXParameterValue (quant)Effect
1.63pGI501.63antiproliferative agent
Quantitative Results
1 of 10Assay DescriptionHydrogen bond acidity of the compound was determined
MeasurementHydrogen bond acidity
Toxicity/Safety Pharmacology
Quantitative Results
ParameterValue (qual)Value (quant)Unit
LD50=322mg/kg
LD50=283mg/kg
Qualitative Results
1 of 2Substance action on targetInhibitor
Biological materialTetrahymena pyriformis
Assay DescriptionGrowth inhibitory activity against Tetrahymena pyriformis
2 of 2Biological materialTetrahymena pyriformis
Assay DescriptionCiliate toxicity of the compound in Tetrahymena pyriformis
Use Pattern
Pentafluorophenol CAS#: 771-61-9 Chemical processes/laboratory use
Pentafluorophenol CAS#: 771-61-9 method for preparation of 2,3,4,5,6-pentafluorophenol
Pentafluorophenol CAS#: 771-61-9 peptide coupling reagent

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