CAS 53606-06-7 4-(Methylsulfonyl)benzyl Bromide (HCID 2733581)

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Basic information

CAS: 53606-06-7
Standard SMILES: CS(=O)(=O)c1ccc(CBr)cc1
InChIKey: HGKPAXHJTMHWAH-UHFFFAOYSA-N
Molecular formula: C8H9BrO2S
Average molar mass: 249.13 g/mol
Monoisotopic mass: 247.95066263

Names & identifiers

Preferred name: 4-(Methylsulfonyl)benzyl Bromide
IUPAC: 1-(bromomethyl)-4-methylsulfonylbenzene
English name: 1-(Bromomethyl)-4-(methylsulfonyl)benzene
Molecular formula: C8H9BrO2S
Molecular weight: 249.12

Names & synonyms

4-(Methylsulfonyl)benzyl BromideRefChem:516387679-455-853606-06-71-(bromomethyl)-4-(methylsulfonyl)benzene1-(bromomethyl)-4-methanesulfonylbenzeneMFCD001858491-bromomethyl-4-methanesulfonyl-benzene4-METHYLSULPHONYLBENZYL BROMIDE4-(METHYLSULFONYL)BENZYLBROMIDE1-(bromomethyl)-4-methylsulfonylbenzene4-methylsulfonylbenzyl bromide

Show more names

4-(Methanesulfonyl)benzyl bromide1-(Chloromethyl)-4-(methylsulfonyl)benzene4-(Methylsulfonyl)benzylBromide>4-Methylsulphonylbenzyl bromide,85%4-Methylsulphonylbenzyl bromide, tech.4-(Methylsulphonyl)benzyl bromide 97%

4-methylsulfonylbenzylbromide4-methylsulphonylbenzylbromidep-methylsulfonylbenzyl bromideSCHEMBL2407474-methanesulfonylbenzyl bromide4-methanesulphonylbenzyl bromide4-methylsulphonyl benzyl bromideHGKPAXHJTMHWAH-UHFFFAOYSA-N

Database identifiers

CAS: 53606-06-7
PubChem CID: 2733581
DTXSID: DTXSID301347246
EC Number: 679-455-8
Nikkaji: J31.918J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 82 · 82-86 °C
Boiling point: 375.2 · 375.2±34.0 °C(Predicted)
Density: 1.55 · 1.550
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
color: Beige to brown
InChI: 1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKey: HGKPAXHJTMHWAH-UHFFFAOYSA-N
SMILES: CS(C1=CC=C(CBr)C=C1)(=O)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338-P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (16.7%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (16.7%)

Safety data

wgk: 3
ridadr: UN3261
hs_code: 29049090
risk_code: 36/37/38-36-22-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-45-36/37/39
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements