3-acetylbenzene-1-sulfonyl chloride

• ChemBase ID: 118115
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)Cl
• Canonical SMILES: CC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
• InChIKey: CGMBNEIGZOCPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetylbenzenesulfonyl chloride
• Synonyms: 3-acetylbenzenesulfonyl chloride; 3-Acetyl-benzenesulfonyl chloride; 3-Acetylbenzenesulfonyl chloride; 3-乙酰基苯磺酰氯

Database IDs

• CAS Number: 73035-16-2
• MDL Number: MFCD03424979
• PubChem SID: 162089452
• PubChem CID: 2756260

CALCULATED PROPERTIES

• Acid pKa: 15.720266
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4771963
• LogD (pH = 7.4): 1.4771963
• Log P: 1.4771963
• Molar Refractivity: 50.655 cm^3
• Polarizability: 20.171947 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 42-43°C
• Partition Coefficient: 1.946
• Hydrophobicity(logP): -0.391

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
• 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: 95%; 95+%; 97%; 98%