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

• ChemBase ID: 229028
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H10ClNO2/c15-13-7-2-1-6-12(13)14(18)16-11-5-3-4-10(8-11)9-17/h1-9H,(H,16,18)
• InChIKey: GAKQNQAYVNFMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-formylphenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(3-formylphenyl)benzamide
• Synonyms: 2-Chloro-N-(3-formyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03957576
• PubChem SID: 164284938
• PubChem CID: 2428990

CALCULATED PROPERTIES

• Acid pKa: 10.54254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3816738
• LogD (pH = 7.4): 3.3813806
• Log P: 3.3816776
• Molar Refractivity: 72.9803 cm^3
• Polarizability: 26.71657 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%