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

• ChemBase ID: 60537
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: N(C(=O)CCCl)c1c(C)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C10H12ClNO/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: GOWBOXSTKDXKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19422-76-5
• MDL Number: MFCD02286135
• PubChem SID: 162026278
• PubChem CID: 4591738

CALCULATED PROPERTIES

• Acid pKa: 14.3053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4987342
• LogD (pH = 7.4): 2.498734
• Log P: 2.4987342
• Molar Refractivity: 55.4148 cm^3
• Polarizability: 20.635408 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false