4-Bromo-3-nitroaniline - CAS 53324-38-2

Catalog:	BB028143
Product Name:	4-Bromo-3-nitroaniline
CAS:	53324-38-2
Synonyms:	4-bromo-3-nitroaniline; 4-bromo-3-nitroaniline

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-3-nitroaniline
Description:	4-Bromo-3-nitroaniline (CAS# 53324-38-2) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	217.02
Molecular Formula:	C6H5BrN2O2
Canonical SMILES:	C1=CC(=C(C=C1N)[N+](=O)[O-])Br
InChI:	InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChI Key:	PITHQPMZWKZGRZ-UHFFFAOYSA-N
Boiling Point:	299.7 °C at 760 mmHg
Density:	1.812 g/cm³
Appearance:	Yellow to deep reddish yellow powder
MDL:	MFCD01320678
LogP:	3.04390

Publication Number	Title	Priority Date
WO-2021164746-A1	Substituted aryl compound	20200219
WO-2021133689-A2	Lipoxygenase inhibitors	20191223
WO-2021094763-A1	Erap1 modulators	20191114
WO-2021066958-A1	Inhibitor of btk and mutants thereof	20191005
WO-2021011722-A1	Molecules having certain pesticidal utilities, and intermediates, compositions, and processes related thereto	20190717

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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, 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:	215.95344
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	215.95344
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4