2-chloro-N-methyl-N-phenylacetamide

• ChemBase ID: 16554
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N(C(=O)CCl)(c1ccccc1)C
• Canonical SMILES: ClCC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C9H10ClNO/c1-11(9(12)7-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: VUOFGWLJEBESHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-phenylacetamide
• Synonyms: 2-Chloro-N-methyl-N-phenylacetamide

Database IDs

• CAS Number: 2620-05-5
• MDL Number: MFCD00028184
• PubChem SID: 160979861
• PubChem CID: 75797

CALCULATED PROPERTIES

• Acid pKa: 16.813631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6123661
• LogD (pH = 7.4): 1.6123661
• Log P: 1.6123661
• Molar Refractivity: 48.7901 cm^3
• Polarizability: 18.875555 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 77 °C
• Partition Coefficient: 1.822
• Hydrophobicity(logP): 1.72

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%