3-Bromo-2-nitrobenzaldehyde - CAS 882772-99-8

Name: 3-Bromo-2-nitrobenzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB055286
Product Name:	3-Bromo-2-nitrobenzaldehyde
CAS:	882772-99-8
Synonyms:	3-BROMO-2-NITROBENZALDEHYDE; 3-Bromo-2-nitro-benzaldehyde; 2-nitrobromobenzaldehyde; bromo-2-nitrobenzaldehyde; 2-Nitro-3-bromobenzaldehyde

Technical Data

IUPAC Name:	3-bromo-2-nitrobenzaldehyde
Description:	3-Bromo-2-nitrobenzaldehyde is an intermediate in the synthesis of peptidomimetic BACE1 inhibitor.
Molecular Weight:	230.02
Molecular Formula:	C7H4BrNO3
Canonical SMILES:	C1=CC(=C(C(=C1)Br)[N+](=O)[O-])C=O
InChI:	InChI=1S/C7H4BrNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H
InChI Key:	DAZQBQQNIUAQAV-UHFFFAOYSA-N
Melting Point:	84 - 87°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Pale Yellow Solid
Storage:	4°C, Hygroscopic
References:	Butini, S., et al. Euro. J. Med. Chem., 70, 233 (2013); Bursavich, M. G., et al. Bioorg. Med. Chem. Lett., 23, 6829 (2013).

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+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.93746
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.93746
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9