Bis(3-allyl-4-hydroxyphenyl)sulfone CAS#: 41481-66-7; 凯望编码 (ChemWhat Code): 581350

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

Identification

英文名Bis(3-allyl-4-hydroxyphenyl)sulfone
IUPAC Name4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol
分子结构Structure of Bis(3-allyl-4-hydroxyphenyl)sulfone CAS# 41481-66-7
CAS编号 41481-66-7
EINECS NumberNo data available
MDL NumberMFCD00691031
Beilstein Registry NumberNo data available
别名3,3′-diallyl-4,4′-dihydroxydiphenyl sulfone4,4′-sulfonylbis[2-(2-propenyl)]phenol4,4′-sulfonylbis[2-(2-propenyl)phenol]
分子式C18H18O4S
分子量330.398
InChIInChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
InChI KeyMTMKZABGIQJAEX-UHFFFAOYSA-N
Canonical SMILESC=CCc1cc(ccc1O)S(=O)(=O)c2ccc(c(c2)CC=C)O
Patent Information
Patent IDTitlePublication Date
JP2017/125166COCRYSTAL COMPOUND COMPRISING FLUORAN COMPOUND AND 4,4′-SULFONYLDIPHENOL DERIVATIVE AND USE THEREFOR2017

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
152.6
154 – 155
154 – 156
143.05 – 145.05
151 – 152

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)
Chemical shifts1Hdimethylsulfoxide-d6
1Hdimethylsulfoxide-d6300H NMR (300 MHz, DMSO-d 6 ) d 3.30 (d, 4, CH2) 5.20 (d, 4, vinyl), 5.91-6.00 (m, 2, vinyl), 6.85 (d, 1, aromatic), 7.57 (d, 2, aromatic)
Spin-spin coupling constants13Cdimethylsulfoxide-d6
Description (Mass Spectrometry)Comment (Mass Spectrometry)
electrospray ionisation (ESI)
electrospray ionisation (ESI), spectrum
Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Bis(3-allyl-4-hydroxyphenyl)sulfone CAS# 41481-66-7
Route of Synthesis (ROS) of Bis(3-allyl-4-hydroxyphenyl)sulfone CAS# 41481-66-7
ConditionsYield
With α-alanine-N-diacetic acid at 198 – 200℃; for 7h; Temperature; Inert atmosphere;96.2%
With 1,10-Phenanthroline; ethylenediaminetetraacetic acid; sodium hydroxide In paraffin oil at 203 – 207℃; for 7h; Inert atmosphere;93.7%
With iron(III) chloride In 1,2-dichloro-ethane at 60℃; for 15h; Reagent/catalyst; Solvent; Temperature;93.9%

Safety and Hazards

Pictogram(s)exclamation-markenvironment
SignalWarning
GHS Hazard StatementsH317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H411: Toxic 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, P272, P273, P280, P302+P352, P321, P333+P313, P362+P364, 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 CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量330.405
logP4.348
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)82.98
Rotatable Bond (RotB)6
Matching Veber Rules2
Use Pattern
Bis(3-allyl-4-hydroxyphenyl)sulfone CAS#: 41481-66-7 Used as the Thermal developer.

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