(E)-2-(4-methylphenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 114450
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: S(=O)(=O)(/C=C/c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO2S/c1-8-2-4-9(5-3-8)6-7-13(10,11)12/h2-7H,1H3/b7-6+
• InChIKey: MRZCTZARTQWKLE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(4-methylphenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: (E)-2-(4-methylphenyl)ethenesulfonyl chloride
• Synonyms: (E)-2-(4-methylphenyl)ethylenesulfonyl chloride; 2-p-Tolylethenesulfonyl chloride; 2-(4-Methylphenyl)ethenesulfonyl chloride; (E)-2-(4-methylphenyl)ethene-1-sulfonyl chloride

Database IDs

• CAS Number: 98821-28-4
• MDL Number: MFCD04973464
• PubChem SID: 162100598
• PubChem CID: 13431546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.653931
• LogD (pH = 7.4): 2.653931
• Log P: 2.653931
• Molar Refractivity: 55.0699 cm^3
• Polarizability: 21.677624 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: 2.712
• Hydrophobicity(logP): 1.559

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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-P501

Product Information

• Purity: 95%; 95+%