2-chloro-N-(3-methylphenyl)propanamide

• ChemBase ID: 26995
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(Nc1cc(ccc1)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)C
• InChI: InChI=1S/C10H12ClNO/c1-7-4-3-5-9(6-7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)
• InChIKey: VOVIUZVPOZODGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-methylphenyl)propanamide
• Synonyms: 2-Chloro-N-(3-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD06655015
• PubChem SID: 160990302
• PubChem CID: 532267

CALCULATED PROPERTIES

• Acid pKa: 13.36683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8304856
• LogD (pH = 7.4): 2.830485
• Log P: 2.8304856
• Molar Refractivity: 55.2093 cm^3
• Polarizability: 20.638319 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.802

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%