4-bromo-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 10347
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: c1cc(cc(c1S(=O)(=O)Cl)C)Br
• Canonical SMILES: Brc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3
• InChIKey: KNBSFUSBZNMAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-methylbenzenesulfonyl chloride
• Synonyms: 2-methyl-4-bromobenzenesulfonyl chloride; 4-Bromo-2-methylbenzenesulfonyl chloride; 5-Bromo-2-(chlorosulphonyl)toluene; 4-Bromo-2-methylbenzenesulphonyl chloride; 4-Bromo-2-methylbenzenesulfonyl chloride; 4-bromo-2-methylbenzene-1-sulfonyl chloride; 4-溴-2-甲基苯磺酰氯

Database IDs

• CAS Number: 139937-37-4
• MDL Number: MFCD00219927; MFCD01365820
• PubChem SID: 160973654
• PubChem CID: 2781338

CALCULATED PROPERTIES

• Log P: 3.2017229
• Molar Refractivity: 52.9162 cm^3
• Polarizability: 21.13789 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2017229
• LogD (pH = 7.4): 3.2017229

PROPERTIES

Physical Property

• Melting Point: 62-66 °C; 64 - 66°C
• Boiling Point: 164°C/15mm; 164°C/15mm
• Hydrophobicity(logP): 1.532

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; MOISTURE SENSITIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6BrClO2S

DETAILS

Sigma Aldrich - 734861

Packaging
1, 5 g in glass bottle