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

• ChemBase ID: 78695
• Molecular Formular: C13H9BrClNO
• Molecular Mass: 310.57366
• Monoisotopic Mass: 308.95560359
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C13H9BrClNO/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1-8,17H
• InChIKey: VSAVFQLPHIEAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115300
• PubChem SID: 162043458
• PubChem CID: 5378752

CALCULATED PROPERTIES

• Acid pKa: 8.405491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9161634
• LogD (pH = 7.4): 4.876125
• Log P: 4.9167385
• Molar Refractivity: 75.7961 cm^3
• Polarizability: 27.711317 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true