CAS 66176-39-4 4-(Bromomethyl)benzenesulfonyl chloride (HCID 2734409)

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Basic information

CAS: 66176-39-4
Standard SMILES: O=S(=O)(Cl)c1ccc(CBr)cc1
InChIKey: QXTQWYZHHMQSQH-UHFFFAOYSA-N
Molecular formula: C7H6BrClO2S
Average molar mass: 269.54 g/mol
Monoisotopic mass: 267.89604021

Names & identifiers

Preferred name: 4-(Bromomethyl)benzenesulfonyl chloride
IUPAC: 4-(bromomethyl)benzenesulfonyl chloride
English name: alpha-Bromo-p-toluenesulphonyl chloride
Molecular formula: C7H6BrClO2S
Molecular weight: 269.54

Names & synonyms

4-(Bromomethyl)benzenesulfonyl chloride66176-39-4DTXSID00370290RefChem:288629DTXCID80321326627-352-34-(bromomethyl)benzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 4-(bromomethyl)-MFCD00156129alpha-Bromo-p-toluenesulfonyl chloride4-(bromomethyl)benzenesulfonylchloride[4-(bromomethyl)phenyl]chlorosulfone

Show more names

BUTTPARK 94\04-084-Bromomethylbenzenesulfonyl c4-(Chlorosulphonyl)benzyl bromideα-bromo-p-toluenesulfonyl chlorideà-bromo-p-toluenesulfonyl chloridealpha-Bromo-p-toluenesulfonylchlorideALPHA-BROMO-P-TOLUENESULPHONYL CHLORIDE4-bromo methy benzene sulfonyl chloride4-(BROMOMETHYL)BENZENESULPHONYL CHLORIDE

4-(bromomethyl)benzene-1-sulfonylchlorideSCHEMBL2975184-(Chlorosulfonyl)benzyl bromide4-bromomethylphenylsulfonylchlorideALBB-008900STR04670SBB0496294-bromomethyl benzenesulfonyl chloride

Database identifiers

Properties

Computed structural properties

XLogP: 2.5
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: 226

Physicochemical properties

Melting point: 71 · 71-75 °C(lit.)
Boiling point: 160 · 160-170 °C
Density: 1.6944 · 1.6944 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Crystalline Powder
color: Off-white to light yellow
Sensitive: Moisture Sensitive
BRN: 2364328 · 2364328
InChI: 1S/C7H6BrClO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
InChIKey: QXTQWYZHHMQSQH-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1ccc(CBr)cc1
CAS DataBase Reference: 66176 · 66176-39-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1A (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 1 item

Uses4-(Bromomethyl)benzenesulfonyl chloride may be used to synthesize:4-bromomethyl-N-(6-methoxy-quinolin-8-yl)-benzenesulfonamidebenzene-sulfonamide derivatives, which are potent Chemokine Receptor Type 4 (CXCR4) inhibitorsimidazole derivatives having antifungal activity