4-(trifluoromethyl)thiophenol - CAS 825-83-2

Catalog:	BB036861
Product Name:	4-(trifluoromethyl)thiophenol
CAS:	825-83-2
Synonyms:	4-(trifluoromethyl)benzenethiol; 4-(trifluoromethyl)benzenethiol

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Computed Properties

IUPAC Name:	4-(trifluoromethyl)benzenethiol
Description:	4-(trifluoromethyl)thiophenol (CAS# 825-83-2) is commonly involved with reductive dehalogenation reactions making it a useful reagent.
Molecular Weight:	178.17
Molecular Formula:	C7H5F3S
Canonical SMILES:	C1=CC(=CC=C1C(F)(F)F)S
InChI:	InChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChI Key:	WCMLRSZJUIKVCW-UHFFFAOYSA-N
Boiling Point:	66-68 ℃ / 15 mmHg
Purity:	98 %
Density:	1.3 g/mL at 25 ℃
Appearance:	Colorless to light yellow liquid
MDL:	MFCD00042320
LogP:	2.99410
Refractive Index:	1.4920-1.4940

Publication Number	Title	Priority Date
CN-112645968-A	Fused ring compound containing two boron atoms and two oxygen family atoms and organic electroluminescent device	20201221
CN-111808003-A	Preparation method of thioether	20200803
CN-111969249-A	Lithium-sulfur battery electrolyte containing negative electrode protection additive	20200730
CN-111704567-A	Method for preparing trithiocarbonic acid methyl phenyl ester compound with hypoglycemic effect	20200529
CN-111303150-A	High-efficiency narrow-half-peak-width aggregation state luminescent material	20200304

PMID	Publication Date	Title	Journal
19703365	20090901	Reduction of Staphylococcus aureus and Pseudomonas aeruginosa colonisation on PVC through covalent surface attachment of fluorinated thiols	The Journal of pharmacy and pharmacology
15628165	20041210	Development and evaluation of gold-centered monolayer protected nanoparticle stationary phases for gas chromatography	Journal of chromatography. A
12713045	20030415	Sorptive behavior of monolayer-protected gold nanoparticle films: implications for chemical vapor sensing	Analytical chemistry

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GHS Hazard Statement:	H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.00640582
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.00640582
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3