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5-Bromo-2-chloronitrobenzene

5-Bromo-2-chloronitrobenzene - CAS 16588-24-2

Catalog:	BB012227
Product Name:	5-Bromo-2-chloronitrobenzene
CAS:	16588-24-2
Synonyms:	4-bromo-1-chloro-2-nitrobenzene; 4-bromo-1-chloro-2-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-1-chloro-2-nitrobenzene
Description:	5-Bromo-2-chloronitrobenzene (CAS# 16588-24-2) is a useful research chemical.
Molecular Weight:	236.45
Molecular Formula:	C6H3BrClNO2
Canonical SMILES:	C1=CC(=C(C=C1Br)[N+](=O)[O-])Cl
InChI:	InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
InChI Key:	DJRYWPGOQTUJMQ-UHFFFAOYSA-N
Boiling Point:	0 °C
Density:	1.827 g/cm³
MDL:	MFCD05863216
LogP:	3.53390

Publication Number	Title	Priority Date
CN-111333516-A	Preparation method of 2-chloro-5-bromonitrobenzene	20200414
WO-2021025976-A1	Substituted cyclopropyl-2,2'-bipyrimidinyl compounds, analogues thereof, and methods using same	20190802
CN-111056994-A	Preparation method of vismodegib	20181016
CN-111056994-B	Preparation method of vismodegib	20181016
CA-3064017-A1	6-5 fused rings as c5a inhibitors	20170531

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GHS Hazard Statement:	H302 (33.33%): 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:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.90357
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.90357
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3