2-Bromo-4-chlorophenol - CAS 695-96-5

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

Technical Data

IUPAC Name:	2-bromo-4-chlorophenol
Description:	2-Bromo-4-chlorophenol (CAS# 695-96-5) is a reactant in the preparation of 3-(2-(2,4-dichlorophenoxy)ethoxy)-6-methyl-2-nitropyridine selective sphingosine-1-phosphate 4 receptor (S1P4-R) agonist.
Molecular Weight:	207.45
Molecular Formula:	C6H4BrClO
Canonical SMILES:	C1=CC(=C(C=C1Cl)Br)O
InChI:	InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
InChI Key:	ZIYRDJLAJYTELF-UHFFFAOYSA-N
Boiling Point:	230-232 °C
Melting Point:	31-34 °C
Purity:	95 %
Density:	1.788 g/cm³
Appearance:	White to slightly beige low melting solid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002319
LogP:	2.80810

GHS Hazard Statement:	H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
18599816	20080701	Synthesis and biological evaluation of NAS-21 and NAS-91 analogues as potential inhibitors of the mycobacterial FAS-II dehydratase enzyme Rv0636	Microbiology (Reading, England)
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
10400648	19990716	Purification and molecular characterization of ortho-chlorophenol reductive dehalogenase, a key enzyme of halorespiration in Desulfitobacterium dehalogenans	The Journal of biological chemistry

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:	3.2