4-(bromomethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 10346
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: c1cc(ccc1S(=O)(=O)Cl)CBr
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
• InChIKey: QXTQWYZHHMQSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(bromomethyl)benzenesulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)benzyl bromide; 4-(Bromomethyl)benzenesulphonyl chloride 98%; α-Bromo-p-toluenesulfonyl chloride; 4-(Bromomethyl)benzenesulfonyl chloride; alpha-Bromo-p-toluenesulfonyl chloride; 4-Bromomethylbenzenesulfonyl chloride; 4-(Bromomethyl)benzenesulfonyl chloride; 4-(Bromomethyl)benzene-1-sulfonyl chloride; α-溴-对甲苯磺酰氯; 4-(溴甲基)苯磺酰氯

Database IDs

• CAS Number: 66176-39-4
• MDL Number: MFCD00156129
• Beilstein Number: 2364328
• PubChem SID: 160973653; 24879190
• PubChem CID: 2734409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6922863
• LogD (pH = 7.4): 2.6922863
• Log P: 2.6922863
• Molar Refractivity: 53.1026 cm^3
• Polarizability: 21.11509 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75 °C(lit.); 72-75°C; 73-76°C; 77-79°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: BrCH2C6H4SO2Cl

DETAILS

Sigma Aldrich - 557153

Packaging
1, 5 g in glass bottle