4-chloro-N-(3-formylphenyl)benzamide

• ChemBase ID: 230908
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: C(=O)(Nc1cc(C=O)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cccc(c1)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10ClNO2/c15-12-6-4-11(5-7-12)14(18)16-13-3-1-2-10(8-13)9-17/h1-9H,(H,16,18)
• InChIKey: IFPKRANDHTYRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-formylphenyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(3-formylphenyl)benzamide
• Synonyms: 4-Chloro-N-(3-formyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03951075
• PubChem SID: 164286818
• PubChem CID: 2375093

CALCULATED PROPERTIES

• Acid pKa: 10.964245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3816762
• LogD (pH = 7.4): 3.381565
• Log P: 3.3816776
• Molar Refractivity: 72.9803 cm^3
• Polarizability: 26.702929 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%