2-Mercaptobenzyl alcohol - CAS 4521-31-7

Catalog:	BB025791
Product Name:	2-Mercaptobenzyl alcohol
CAS:	4521-31-7
Synonyms:	(2-sulfanylphenyl)methanol

Technical Data

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Computed Properties

IUPAC Name:	(2-sulfanylphenyl)methanol
Description:	2-Mercaptobenzyl alcohol (CAS# 4521-31-7) is a useful research chemical.
Molecular Weight:	140.20
Molecular Formula:	C7H8OS
Canonical SMILES:	C1=CC=C(C(=C1)CO)S
InChI:	InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
InChI Key:	FYWFCRHZXORPFH-UHFFFAOYSA-N
Boiling Point:	94-96 °C / 0.2 mmHg, 276.5 °C at 760 mmHg
Purity:	98 %
Density:	1.21 g/cm³
MDL:	MFCD00014448
LogP:	1.46760

Publication Number	Title	Priority Date
WO-2021073736-A1	New aromatic monothioketals as odoriferous substances	20191016
WO-2021048469-A1	Polymer and composition from renewable source	20190910
WO-2021030703-A1	Depalmitoylating compositions and the use thereof	20190815
WO-2020236521-A1	Traceless linker and methods of use thereof	20190517
WO-2020236521-A9	Traceless linker and methods of use thereof	20190517

PMID	Publication Date	Title	Journal
20648015	20100810	Detection of lung, breast, colorectal, and prostate cancers from exhaled breath using a single array of nanosensors	British journal of cancer
17291118	20070219	Sulfur K-edge spectroscopic investigation of second coordination sphere effects in oxomolybdenum-thiolates: relationship to molybdenum-cysteine covalency and electron transfer in sulfite oxidase	Inorganic chemistry
15730283	20050304	Kinetics and mechanism of hydration of o-thioquinone methide in aqueous solution. Rate-determining protonation of sulfur	The Journal of organic chemistry

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[2039-96-5]
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GHS Hazard Statement:	H315 (11.63%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P337+P313, and P362
Signal Word:	Danger

Complexity:	85
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.02958605
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	140.02958605
Rotatable Bond Count:	1
Topological Polar Surface Area:	21.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4