2-(4-benzoylphenoxy)-5-chloroaniline

• ChemBase ID: 232394
• Molecular Formular: C19H14ClNO2
• Molecular Mass: 323.77296
• Monoisotopic Mass: 323.07130637
• SMILES: C(=O)(c1ccc(Oc2c(cc(cc2)Cl)N)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H14ClNO2/c20-15-8-11-18(17(21)12-15)23-16-9-6-14(7-10-16)19(22)13-4-2-1-3-5-13/h1-12H,21H2
• InChIKey: NHYULHMZBMKTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylphenoxy)-5-chloroaniline
• IUPAC Traditional name: 2-(4-benzoylphenoxy)-5-chloroaniline
• Synonyms: [4-(2-Amino-4-chloro-phenoxy)-phenyl]-phenyl-methanone

Database IDs

• MDL Number: MFCD04612893
• PubChem SID: 164288304
• PubChem CID: 2461365

CALCULATED PROPERTIES

• Acid pKa: 19.754509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7078204
• LogD (pH = 7.4): 4.7080026
• Log P: 4.708005
• Molar Refractivity: 92.3795 cm^3
• Polarizability: 35.302444 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.224

Product Information

• Purity: 95%