2-Chloro-6-nitroaniline - CAS 769-11-9

Catalog:	BB035747
Product Name:	2-Chloro-6-nitroaniline
CAS:	769-11-9
Synonyms:	2-chloro-6-nitroaniline; 2-chloro-6-nitroaniline

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Computed Properties

IUPAC Name:	2-chloro-6-nitroaniline
Description:	2-Chloro-6-nitroaniline (CAS# 769-11-9) is a useful research chemical.
Molecular Weight:	172.57
Molecular Formula:	C6H5ClN2O2
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)N)[N+](=O)[O-]
InChI:	InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
InChI Key:	VOTXWUCYIOPNNR-UHFFFAOYSA-N
Boiling Point:	284.3 °C at 760 mmHg
Density:	1.494 g/cm³
MDL:	MFCD00179568
LogP:	2.93480

Publication Number	Title	Priority Date
CN-111116496-A	Synthetic method of quinoxaline heterocyclic derivative	20191227
KR-20200065069-A	Increased catalyst selectivity in continuous hydrogenation of nitro compounds by addition of ammonia	20171016
CN-105621587-A	Method for degrading chloro-nitroaromatic by using sulfate radicals	20160205
WO-2016164703-A1	Fgfr4 inhibitors	20150409
ES-2700201-T3	Use for keratin fiber staining of an azomethine compound containing two pyrazolopyridine units	20141219

PMID	Publication Date	Title	Journal
19527033	20090723	One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0039551
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.0039551
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6