3-chloro-N-(3-chloro-4-cyanophenyl)propanamide

• ChemBase ID: 252747
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: N#Cc1c(cc(NC(=O)CCCl)cc1)Cl
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)Cl)C#N
• InChI: InChI=1S/C10H8Cl2N2O/c11-4-3-10(15)14-8-2-1-7(6-13)9(12)5-8/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: LDAYDOCWYVSAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloro-4-cyanophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-chloro-4-cyanophenyl)propanamide
• Synonyms: 3-chloro-N-(3-chloro-4-cyanophenyl)propanamide

Database IDs

• MDL Number: MFCD11099380
• PubChem SID: 164308657
• PubChem CID: 39869356

CALCULATED PROPERTIES

• Acid pKa: 13.623599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4454536
• LogD (pH = 7.4): 2.4454534
• Log P: 2.4454536
• Molar Refractivity: 60.9 cm^3
• Polarizability: 22.66615 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%