4-Bromo-2-chlorophenol - CAS 3964-56-5

Name: 4-Bromo-2-chlorophenol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-bromo-2-chlorophenol
Description:	4-Bromo-2-chlorophenol (CAS# 3964-56-5) is used in preparation of 1H-1,2,3-Triazole-5-carboxylic Acid derivatives as Glycolate Oxidase inhibitors for treatment of Hyperoxaluria and related diseases.
Molecular Weight:	207.45
Molecular Formula:	C6H4BrClO
Canonical SMILES:	C1=CC(=C(C=C1Br)Cl)O
InChI:	InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI Key:	VIBJPUXLAKVICD-UHFFFAOYSA-N
Boiling Point:	232-235 °C
Melting Point:	47-51 °C
Purity:	98 %
Density:	1.788 g/cm³
Appearance:	White solid.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002166
LogP:	2.80810

GHS Hazard Statement:	H315 (99.26%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23415833	20130405	Metabolism of profenofos to 4-bromo-2-chlorophenol, a specific and sensitive exposure biomarker	Toxicology
16719108	20060501	Formation of bromochlorodibenzo-p-dioxins and dibenzofurans from the high-temperature oxidation of a mixture of 2-chlorophenol and 2-bromophenol	Environmental science & technology
16295859	20051015	Formation of bromochlorodibenzo-p-dioxins and furans from the high-temperature pyrolysis of a 2-chlorophenol/2-bromophenol mixture	Environmental science & technology
11182275	20010215	Profenofos metabolites in human poisoning	Forensic science international

Complexity:	99.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.91341
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	205.91341
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1