3-chloro-4-acetamidobenzene-1-sulfonyl chloride

• ChemBase ID: 76519
• Molecular Formular: C8H7Cl2NO3S
• Molecular Mass: 268.11708
• Monoisotopic Mass: 266.95236945
• SMILES: S(=O)(=O)(c1cc(c(cc1)NC(=O)C)Cl)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7Cl2NO3S/c1-5(12)11-8-3-2-6(4-7(8)9)15(10,13)14/h2-4H,1H3,(H,11,12)
• InChIKey: ALOQYFFSHSEVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-acetamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-acetamidobenzenesulfonyl chloride
• Synonyms: 4-Acetamido-3-chlorobenzenesulfonyl chloride; 3-chloro-4-acetamidobenzene-1-sulfonyl chloride; 4-Acetamido-3-chlorobenzenesulphonyl chloride; 4-乙酰胺基 -3-氯苯磺酰基氯

Database IDs

• CAS Number: 16761-18-5
• MDL Number: MFCD00052363
• PubChem SID: 162041423
• PubChem CID: 282749

CALCULATED PROPERTIES

• Acid pKa: 12.25211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7613038
• LogD (pH = 7.4): 1.7612981
• Log P: 1.7613039
• Molar Refractivity: 59.92 cm^3
• Polarizability: 23.318855 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C; ca 140°C dec.
• Hydrophobicity(logP): -0.69

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• 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%; 97%