3-Bromobenzenesulfonyl chloride - CAS 2905-24-0

Catalog:	BB020065
Product Name:	3-Bromobenzenesulfonyl chloride
CAS:	2905-24-0
Synonyms:	3-bromobenzenesulfonyl chloride

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Computed Properties

IUPAC Name:	3-bromobenzenesulfonyl chloride
Description:	3-Bromobenzenesulfonyl chloride (CAS# 2905-24-0) is an intermediate used to prepare sulfonamide-substituted cyclooctylpyranones as nonpeptidic HIV protease inhibitors.
Molecular Weight:	255.52
Molecular Formula:	C6H4BrClO2S
Canonical SMILES:	C1=CC(=CC(=C1)Br)S(=O)(=O)Cl
InChI:	InChI=1S/C6H4BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
InChI Key:	PJGOLCXVWIYXRQ-UHFFFAOYSA-N
Boiling Point:	90-92 °C (0.5 mmHg)
Melting Point:	31-33 °C
Purity:	95 %
Density:	1.773 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00052313
LogP:	3.45740

Publication Number	Title	Priority Date
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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	221
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	253.88039
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	253.88039
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8