N-[3-(1-chloroethyl)phenyl]benzamide

• ChemBase ID: 253032
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: C(=O)(Nc1cc(C(Cl)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cccc(c1)C(Cl)C
• InChI: InChI=1S/C15H14ClNO/c1-11(16)13-8-5-9-14(10-13)17-15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H,17,18)
• InChIKey: ATEMNULTFOKGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-chloroethyl)phenyl]benzamide
• IUPAC Traditional name: N-[3-(1-chloroethyl)phenyl]benzamide
• Synonyms: N-[3-(1-chloroethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD12196999
• PubChem SID: 164308942
• PubChem CID: 45791355

CALCULATED PROPERTIES

• Acid pKa: 11.927505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.068948
• LogD (pH = 7.4): 4.0689354
• Log P: 4.068948
• Molar Refractivity: 75.8772 cm^3
• Polarizability: 28.429934 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%