2-Bromoisophthalaldehyde - CAS 79839-49-9

Catalog:	BB036416
Product Name:	2-Bromoisophthalaldehyde
CAS:	79839-49-9
Synonyms:	2-bromobenzene-1,3-dicarbaldehyde

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Computed Properties

IUPAC Name:	2-bromobenzene-1,3-dicarbaldehyde
Description:	2-Bromoisophthalaldehyde (CAS# 79839-49-9) is used in the preparation of paclitaxel-mimicking alkaloids with anticancer activity.
Molecular Weight:	213.03
Molecular Formula:	C8H5BrO2
Canonical SMILES:	C1=CC(=C(C(=C1)C=O)Br)C=O
InChI:	InChI=1S/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
InChI Key:	RZUSSKMZLHKMHU-UHFFFAOYSA-N
Boiling Point:	298.02 °C at 760 mmHg
Melting Point:	139 °C
Purity:	95 %
Density:	1.652 g/cm³
MDL:	MFCD08461034
LogP:	2.07410

Publication Number	Title	Priority Date
CN-111499865-A	Synthesis method of phosphorus-containing polyimide	20200527
CN-110698361-A	Preparation method and application of 2-bromoisophthalaldehyde condensed 2-aminofluorene bis-Schiff base corrosion inhibitor	20190919
US-2021084896-A1	Broad-spectrum synergistic antimicrobial compositions	20190919
WO-2021055720-A1	Broad-spectrum synergistic antimicrobial compositions	20190919
CN-110627831-A	Bibiaryl acetal phosphines, their preparation and use in coupling reactions	20190607

PMID	Publication Date	Title	Journal
14961695	20040220	A convenient new synthesis of benzo[a]pyrene	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.94729
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	211.94729
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5