N-(4-acetylphenyl)-2-chloroacetamide

• ChemBase ID: 26935
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)8-2-4-9(5-3-8)12-10(14)6-11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: FLMLTMFETZMOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-chloroacetamide
• Synonyms: N-(4-Acetylphenyl)-2-chloroacetamide; N1-(4-acetylphenyl)-2-chloroacetamide; N-(4-Acetylphenyl)-2-chloroacetamide; N-(4-乙酰苯基)-2-氯乙胺

Database IDs

• CAS Number: 38283-38-4
• MDL Number: MFCD00460866
• PubChem SID: 24867927; 160990242
• PubChem CID: 735939

CALCULATED PROPERTIES

• Acid pKa: 12.997456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3059475
• LogD (pH = 7.4): 1.3059465
• Log P: 1.3059475
• Molar Refractivity: 56.077 cm^3
• Polarizability: 20.799501 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: ClCH2CONHC6H4COCH3