4-Bromobenzaldehyde - CAS 1122-91-4

Name: 4-Bromobenzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-bromobenzaldehyde
Description:	4-Bromobenzaldehyde (CAS# 1122-91-4) is part of a group of benzaldehydes that have in vivo antibacterial activity against Mycobacterium tuburculosis. 4-Bromobenzaldehyde is also used as a reagent in the synthesis of 4-Bromobenzaldehyde semicarbazone, a trial compound of a novel class of anticonvulsants.
Molecular Weight:	185.02
Molecular Formula:	C7H5BrO
Canonical SMILES:	C1=CC(=CC=C1C=O)Br
InChI:	InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChI Key:	ZRYZBQLXDKPBDU-UHFFFAOYSA-N
Boiling Point:	66-68 °C / 2 mmHg
Purity:	98 %
Density:	1.577 g/cm³
Appearance:	White crystalline solid
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD00003377
LogP:	2.26160

GHS Hazard Statement:	H302 (88.89%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P342+P311, P362, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22729829	20120801	A novel and efficient one-pot four-component tandem approach for the synthesis of pyran derivatives	Molecular diversity
22763695	20120701	Competing intermolecular interactions in some 'bridge-flipped' isomeric phenylhydrazones	Acta crystallographica. Section C, Crystal structure communications
22606125	20120401	(E)-4-[(1-Benzyl-4-benzyl-idene-2,5-di-oxopyrrolidin-3-yl)meth-yl]benzalde-hyde 0.25-hydrate	Acta crystallographica. Section E, Structure reports online
22412633	20120301	(2E)-2-(4-Bromo-benzyl-idene)-2,3-di-hydro-1H-inden-1-one	Acta crystallographica. Section E, Structure reports online
22412677	20120301	1-[(4-Bromo-phen-yl)(morpholin-4-yl)-meth-yl]naphthalen-2-ol	Acta crystallographica. Section E, Structure reports online

Complexity:	95.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.95238
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	183.95238
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2