2-chloro-N-(4-methylphenyl)acetamide

• ChemBase ID: 26909
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(Nc1ccc(cc1)C)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C9H10ClNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: CITIOELQTFSEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methylphenyl)acetamide
• Synonyms: 2-Chloro-N-(4-methylphenyl)acetamide; 2-Chloro-N-(4-methylphenyl)acetamide; N-(Chloroacetyl)-4-methylaniline

Database IDs

• CAS Number: 16634-82-5; 16634-82-5
• MDL Number: MFCD00018910
• PubChem SID: 160990216
• PubChem CID: 27967

CALCULATED PROPERTIES

• Acid pKa: 13.785144
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2617214
• LogD (pH = 7.4): 2.2617211
• Log P: 2.2617214
• Molar Refractivity: 50.7154 cm^3
• Polarizability: 18.800585 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C; 188 - 190°C
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%