3-chloro-N-(3-cyanophenyl)propanamide

• ChemBase ID: 253674
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N#Cc1cc(NC(=O)CCCl)ccc1
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C10H9ClN2O/c11-5-4-10(14)13-9-3-1-2-8(6-9)7-12/h1-3,6H,4-5H2,(H,13,14)
• InChIKey: AEXRBJKYOXJJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-cyanophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-cyanophenyl)propanamide
• Synonyms: 3-chloro-N-(3-cyanophenyl)propanamide

Database IDs

• MDL Number: MFCD07751761
• PubChem SID: 164309584
• PubChem CID: 24696174

CALCULATED PROPERTIES

• Acid pKa: 13.773386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.841409
• LogD (pH = 7.4): 1.8414087
• Log P: 1.841409
• Molar Refractivity: 56.0952 cm^3
• Polarizability: 20.721306 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%