2-Bromobenzenesulfonyl chloride - CAS 2905-25-1

Catalog:	BB020066
Product Name:	2-Bromobenzenesulfonyl chloride
CAS:	2905-25-1
Synonyms:	2-bromobenzenesulfonyl chloride

Technical Data

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Computed Properties

IUPAC Name:	2-bromobenzenesulfonyl chloride
Description:	2-Bromobenzenesulfonyl chloride (CAS# 2905-25-1) is used in the preparation of (Pyrimidinylethynyl)pyridines as PI3Kα inhibitor for the treatment of cancer.
Molecular Weight:	255.52
Molecular Formula:	C6H4BrClO2S
Canonical SMILES:	C1=CC=C(C(=C1)S(=O)(=O)Cl)Br
InChI:	InChI=1S/C6H4BrClO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H
InChI Key:	VFPWGZNNRSQPBT-UHFFFAOYSA-N
Boiling Point:	98-100 ℃ (0.5 torr)
Melting Point:	48-52 ℃
Purity:	97 %
Density:	1.795 g/cm³
Appearance:	Slightly yellow crystalline powder
MDL:	MFCD00051971
LogP:	3.45740

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Related Functional Groups

Sulfur Compounds

[21124-33-4]
Ammonium diethyldithiocarbamate
[162515-68-6]
1-(Mercaptomethyl)cyclopropaneacetic Acid
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[594-45-6]
Ethanesulfonic acid
[308103-56-2]
Ethanesulfonic acid sodium salt monohydrate
[16208-48-3]
Ethanesulfonic acid, 2,2'-trithiodi-, disodium salt

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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:	2.6