3-Methylbenzylthiol - CAS 25697-56-7

Catalog:	BB019012
Product Name:	3-Methylbenzylthiol
CAS:	25697-56-7
Synonyms:	(3-methylphenyl)methanethiol; (3-methylphenyl)methanethiol

Technical Data

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Computed Properties

IUPAC Name:	(3-methylphenyl)methanethiol
Description:	3-Methylbenzylthiol (CAS# 25697-56-7) is a useful research chemical.
Molecular Weight:	138.23
Molecular Formula:	C8H10S
Canonical SMILES:	CC1=CC(=CC=C1)CS
InChI:	InChI=1S/C8H10S/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
InChI Key:	PNAZUQUHTIOEHF-UHFFFAOYSA-N
Boiling Point:	102-104 °C (15 torr)
Density:	1.015 g/cm³
MDL:	MFCD00022075
LogP:	2.42480

Publication Number	Title	Priority Date
CN-109966276-A	Indane class compound is preventing and/or is treating the application in the drug with monoamine oxidase A related disease	20190228
CN-108530331-B	Method for catalyzing addition reaction of phenyl isocyanate or phenyl isothiocyanate and mercaptan	20180521
WO-2019076904-A1	PROPANAMINE DERIVATIVES FOR THE TREATMENT OF PAIN AND PAIN DISEASES ASSOCIATED WITH PAIN	20171016
JP-2018174756-A	Malt beverage with a sense of oxidative deterioration odor, aging odor and aging taste	20170407
JP-6867215-B2	Malt beverage with oxidative deterioration odor, aging odor and aging taste desensitized	20170407

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	80.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.05032149
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	138.05032149
Rotatable Bond Count:	1
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6