4-Bromobenzylmethylsulfone - CAS 213627-30-6

Catalog:	BB072322
Product Name:	4-Bromobenzylmethylsulfone
CAS:	213627-30-6
Synonyms:	4-Bromobenzylmethylsulfone; 1-bromo-4-(methylsulfonylmethyl)benzene; 1-Bromo-4-((methylsulfonyl)methyl)benzene; 2-Methylnaphth1,2-doxazole; 4-bromobenzyl methyl sulfone

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	1-bromo-4-(methylsulfonylmethyl)benzene
Molecular Weight:	249.13
Molecular Formula:	C8H9BrO2S
Canonical SMILES:	CS(=O)(=O)CC1=CC=C(C=C1)Br
InChI:	InChI=1S/C8H9BrO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChI Key:	CCSFLRBJHQPXFL-UHFFFAOYSA-N

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	247.95066
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	247.95066
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8