4-(Trifluoromethylthio)phenol - CAS 461-84-7

Catalog:	BB026090
Product Name:	4-(Trifluoromethylthio)phenol
CAS:	461-84-7
Synonyms:	4-(trifluoromethylsulfanyl)phenol

Technical Data

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Computed Properties

IUPAC Name:	4-(trifluoromethylsulfanyl)phenol
Description:	Cyclooxigenase inhibitor. Anti-inflammatory; analgesic; antipyretic.
Molecular Weight:	194.17
Molecular Formula:	C7H5F3OS
Canonical SMILES:	C1=CC(=CC=C1O)SC(F)(F)F
InChI:	InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChI Key:	YYCPTWHVKSATQK-UHFFFAOYSA-N
Boiling Point:	170 °C
Melting Point:	57-60 °C
Flash Point:	57°C
Purity:	98 %
Density:	1.45 g/cm³
Appearance:	Colorless to white crystals or powder
Storage:	Room temperature.
MDL:	MFCD00036035
LogP:	3.00410
Refractive Index:	1.529
Vapor Pressure:	1.11mmHg at 25°C

Publication Number	Title	Priority Date
KR-102278176-B1	Composition for preventing or treating of leukemia comprising a benzodioxol derivative compound that inhibits ASH1Lhistone methyltransferase activity	20200220
KR-20210106155-A	Composition for preventing or treating of leukemia comprising a phenylcarbonohydrazonoyl dicyanide derivative compound that inhibits ASH1Lhistone methyltransferase activity	20200220
KR-20210106156-A	Composition for preventing or treating of leukemia comprising a benzofuran-pyrazole derivative compound that inhibits ASH1Lhistone methyltransferase activity	20200220
WO-2021041671-A1	Kras g12d inhibitors	20190829
WO-2019211568-A1	Process for the synthesis of fluorinated aromatic molecules in the presence of a photocatalyst	20180504

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Related Functional Groups

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GHS Hazard Statement:	H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.00132044
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.00132044
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3