4-(3-methylphenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 297301
• Molecular Formular: C13H11ClO2S
• Molecular Mass: 266.74324
• Monoisotopic Mass: 266.01682827
• SMILES: Cc1cccc(c1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO2S/c1-10-3-2-4-12(9-10)11-5-7-13(8-6-11)17(14,15)16/h2-9H,1H3
• InChIKey: OHVJVSGIYVAZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3-methylphenyl)benzenesulfonyl chloride
• Synonyms: 3'-Methylbiphenyl-4-sulfonyl chloride

Database IDs

• CAS Number: 186551-47-3
• MDL Number: MFCD06409269
• PubChem SID: 180682832
• PubChem CID: 10754271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0801954
• LogD (pH = 7.4): 4.0801954
• Log P: 4.0801954
• Molar Refractivity: 70.4296 cm^3
• Polarizability: 29.04679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%