2-Chloro-4-nitrobenzene-1-thiol - CAS 36776-29-1

Name: 2-Chloro-4-nitrobenzene-1-thiol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB069276
Product Name:	2-Chloro-4-nitrobenzene-1-thiol
CAS:	36776-29-1
Synonyms:	2-Chloro-4-nitrobenzenethiol; 2-Chloro-4-nitrothiophenol; 3-Chloro-4-mercaptonitrobenzene; NSC 202777

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-4-nitrobenzenethiol
Description:	2-Chloro-4-nitrobenzene-1-thiol is a useful research chemical used in the synthesis of 1, 4- benzoxathiin 4, 4- dioxide derivatives.
Molecular Weight:	189.62
Molecular Formula:	C6H4NO2SCl
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])Cl)S
InChI:	InChI=1S/C6H4ClNO2S/c7-5-3-4(8(9)10)1-2-6(5)11/h1-3,11H
InChI Key:	APOVVHFOZVRYTL-UHFFFAOYSA-N
References:	Fan, A., et al. J. Heterocycl. Chem., 34, 6, 1657-60, (1997).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.9651272
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.9651272
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6