2-Bromo-4,6-dinitroaniline - CAS 1817-73-8

Name: 2-Bromo-4,6-dinitroaniline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-bromo-4,6-dinitroaniline
Description:	2-Bromo-4,6-dinitroaniline (CAS# 1817-73-8) is a useful reagent for preparing cinnamaldehyde analogs as as cyclooxygenase 1 and 2 inhibitors. Cinnamaldehyde analogs have anti-inflammatory activity.
Molecular Weight:	262.02
Molecular Formula:	C6H4BrN3O4
Canonical SMILES:	C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]
InChI:	InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChI Key:	KWMDHCLJYMVBNS-UHFFFAOYSA-N
Boiling Point:	400.8 °C at 760 mmHg
Melting Point:	307 to 309 °F
Density:	1.991 g/cm³
Appearance:	Yellow needles from acetic acid or alcohol
MDL:	MFCD00007146
LogP:	3.47530

GHS Hazard Statement:	H228 (20%): Flammable solid [Danger Flammable solids]
Precautionary Statement:	P201, P202, P210, P240, P241, P264, P280, P281, P302+P352, P305+P351+P338, P308+P313, P321, P332+P313, P337+P313, P362, P370+P378, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113416146-A	Purple dye compound and preparation method thereof, disperse purple dye, black disperse dye and application thereof	20210622
CN-112851523-A	Method for synthesizing 2, 4-dinitro-6-bromoaniline from bromamine acid product wastewater	20210122
CN-214320096-U	Reflux unit of hexabromine	20210107
CN-112500713-A	Continuous preparation method of azo disperse dye	20201203
CN-213668613-U	Falling film absorption tower device for 2, 4-dinitro-6-bromoaniline	20201109

PMID	Publication Date	Title	Journal
19581339	20090901	Inter-laboratory evaluation of the bioluminescent Salmonella reverse mutation assay using 10 model chemicals	Mutagenesis
18504561	20080701	Enzyme-linked immunosorbent assays for the sensitive analysis of 2,4-dinitroaniline and 2,6-dinitroaniline in water and soil	Analytical and bioanalytical chemistry

Complexity:	250
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	260.93852
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	260.93852
Rotatable Bond Count:	0
Topological Polar Surface Area:	118 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1