4-acetamidobenzoyl chloride

• ChemBase ID: 302540
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: CC(=O)Nc1ccc(cc1)C(=O)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C9H8ClNO2/c1-6(12)11-8-4-2-7(3-5-8)9(10)13/h2-5H,1H3,(H,11,12)
• InChIKey: KRKXGCJUNKZXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidobenzoyl chloride
• IUPAC Traditional name: 4-acetamidobenzoyl chloride
• Synonyms: 4-Acetamidobenzoyl chloride; 4-乙酰胺基 苯甲酰氯

Database IDs

• CAS Number: 16331-48-9
• EC Number: 000-000-0
• MDL Number: MFCD02094022

CALCULATED PROPERTIES

• Acid pKa: 13.634624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4018687
• LogD (pH = 7.4): 1.4018685
• Log P: 1.4018687
• Molar Refractivity: 52.0357 cm^3
• Polarizability: 18.999296 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 145°C dec.

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
• 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%