2-Chlorobenzenemethanethiol - CAS 39718-00-8

Catalog:	BB024099
Product Name:	2-Chlorobenzenemethanethiol
CAS:	39718-00-8
Synonyms:	(2-chlorophenyl)methanethiol

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Computed Properties

IUPAC Name:	(2-chlorophenyl)methanethiol
Description:	2-Chlorobenzenemethanethiol (CAS# 39718-00-8) is a useful research chemical.
Molecular Weight:	158.65
Molecular Formula:	C7H7ClS
Canonical SMILES:	C1=CC=C(C(=C1)CS)Cl
InChI:	InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChI Key:	WWFIIZLHSNBNTC-UHFFFAOYSA-N
Boiling Point:	233.2 °C at 760 mmHg
Purity:	98 %
Density:	1.221 g/cm³
Appearance:	Colorless to light yellow liquid
MDL:	MFCD00004868
LogP:	2.76980

Publication Number	Title	Priority Date
JP-2021134343-A	A reactive mixture containing a plurality of reactive components and a polymer having an aryl ether ketone structure obtained from this mixture.	20200227
CN-112289937-A	Quantum dot light-emitting diode and preparation method thereof	20190725
WO-2020211668-A1	Cd73 inhibitors	20190415
CN-109776368-A	A kind of novel thiol pyrethroids chemical modification object and its preparation method and application	20190118
CN-109776368-B	Novel thiol-pyrethrin chemical modifier and preparation method and application thereof	20190118

PMID	Publication Date	Title	Journal
20688518	20100901	S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase	Bioorganic & medicinal chemistry letters
20161838	20080927	Inhibition of inducible nitric oxide synthase expression by a novel small molecule activator of the unfolded protein response	Current chemical genomics
17366732	20070201	Synthesis and antibacterial activity of N-[5-(chlorobenzylthio)-1,3,4-thiadiazol-2-yl] piperazinyl quinolone derivatives	Archives of pharmacal research

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
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:	157.9956991
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.9956991
Rotatable Bond Count:	1
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6