2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol

• ChemBase ID: 78690
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: N(=C\c1c(cccc1)O)/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1ccccc1O
• InChI: InChI=1S/C13H10ClNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-9,16H
• InChIKey: OZLVEHYXNFJUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol; 2-[N-(4-chlorophenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol; 2-[N-(4-chlorophenyl)carboximidoyl]phenol
• Synonyms: (E)-2-(((4-chlorophenyl)imino)methyl)phenol; 2-{[(4-chlorophenyl)imino]methyl}phenol

Database IDs

• MDL Number: MFCD00020091
• PubChem SID: 162043453
• PubChem CID: 5708435

CALCULATED PROPERTIES

• Acid pKa: 8.833329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1476884
• LogD (pH = 7.4): 4.1323643
• Log P: 4.147986
• Molar Refractivity: 68.1733 cm^3
• Polarizability: 24.92375 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true