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

• ChemBase ID: 76181
• Molecular Formular: C13H11ClO2S
• Molecular Mass: 266.74324
• Monoisotopic Mass: 266.01682827
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO2S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)17(14,15)16/h2-9H,1H3
• InChIKey: DBYXACYHGMSPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-methylphenyl)benzenesulfonyl chloride
• Synonyms: 4'-methyl[1,1'-biphenyl]-4-sulfonyl chloride; 4'-methylbiphenyl-4-sulfonyl chloride; 4-(p-Tolyl)benzenesulfonyl chloride; 4-(4-Methylphenyl)benzenesulfonyl chloride; 4′-Methylbiphenyl-4-sulfonyl chloride; 4'-Methylbiphenyl-4-sulfonyl chloride; 4-(4-Methylphenyl)benzenesulphonyl chloride; 4-[4-(Chlorosulphonyl)phenyl]toluene; 4-(Chlorosulphonyl)-4'-methylbiphenyl; 4'-Methyl-[1,1'-biphenyl]-4-sulphonyl chloride; 4'-甲基联苯-4-磺酰氯

Database IDs

• CAS Number: 101366-51-2
• MDL Number: MFCD01631922
• PubChem SID: 162041089
• PubChem CID: 2794758

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: 29.045841 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C; 105-110°C
• Partition Coefficient: 4.314

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 14-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C13H11ClO2S

DETAILS

Sigma Aldrich - 737364

Packaging
1 g in glass bottle