4-bromo-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 29761
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)C)Br
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: JRNDXUKMWFVEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-methylbenzenesulfonyl chloride
• Synonyms: 4-Bromo-3-methylbenzenesulfonyl chloride; 6-Bromotoluene-3-sulfonyl chloride; 4-Bromo-3-methylbenzenesulfonyl chloride; 4-Bromo-3-methylbenzenesulphonyl chloride 97%; 4-bromo-3-methylbenzene-1-sulfonyl chloride; 6-溴甲苯-3-磺酰基氯; 4-溴-3-甲基苯磺酰氯

Database IDs

• CAS Number: 72256-93-0
• MDL Number: MFCD03094696
• Beilstein Number: 3254604
• PubChem SID: 160993068; 24879511
• PubChem CID: 2737503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2017229
• LogD (pH = 7.4): 3.2017229
• Log P: 3.2017229
• Molar Refractivity: 52.9162 cm^3
• Polarizability: 21.137657 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 57-61°C; 58-61 °C(lit.); 58-61°C
• Hydrophobicity(logP): 1.532

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 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 1759 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: BrC6H3(CH3)SO2Cl

DETAILS

Sigma Aldrich - 556009

Packaging
1, 5 g in glass bottle