2,5-Dichlorobenzenethiol - CAS 5858-18-4

Catalog:	BB030090
Product Name:	2,5-Dichlorobenzenethiol
CAS:	5858-18-4
Synonyms:	2,5-dichlorobenzenethiol

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Computed Properties

IUPAC Name:	2,5-dichlorobenzenethiol
Description:	2,5-Dichlorobenzenethiol (CAS# 5858-18-4) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	179.07
Molecular Formula:	C6H4Cl2S
Canonical SMILES:	C1=CC(=C(C=C1Cl)S)Cl
InChI:	InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChI Key:	QIULLHZMZMGGFH-UHFFFAOYSA-N
Boiling Point:	112-116 °C (50 mmHg)
Purity:	98 %
Density:	112 g/cm³
Appearance:	Clear colorless to yellow liquid after melting
MDL:	MFCD00004831
LogP:	3.28210

Publication Number	Title	Priority Date
EP-3885402-A1	Golf ball	20200327
JP-2021153905-A	Golf ball	20200327
US-2021299522-A1	Golf ball	20200327
EP-3875529-A1	Cured product of golf ball rubber composition and golf ball	20200304
JP-2021137300-A	Hardened rubber composition for golf balls and golf balls	20200304

PMID	Publication Date	Title	Journal
15969146	20040525	Low-temperature mobility and structure formation of a prochiral aromatic thiol (2,5-dichlorothiophenol) on Cu(111)	Langmuir : the ACS journal of surfaces and colloids

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GHS Hazard Statement:	H302 (13.04%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	97.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.9410767
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.9410767
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5