3-(2-amino-5-chlorobenzoyl)phenol

• ChemBase ID: 84756
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: O=C(c1cc(ccc1N)Cl)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)C(=O)c1cc(Cl)ccc1N
• InChI: InChI=1S/C13H10ClNO2/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(16)6-8/h1-7,16H,15H2
• InChIKey: QNYBTFDZVVAFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-5-chlorobenzoyl)phenol
• IUPAC Traditional name: 3-(2-amino-5-chlorobenzoyl)phenol
• Synonyms: (2-Amino-5-chlorophenyl)(3-hydroxyphenyl)methanone; 2-Amino-5-chloro-3'-hydroxybenzophenone

Database IDs

• CAS Number: 62492-58-4
• MDL Number: MFCD01314193
• PubChem SID: 162071872
• PubChem CID: 2794900

CALCULATED PROPERTIES

• Acid pKa: 8.869717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5538862
• LogD (pH = 7.4): 3.5397644
• Log P: 3.5541523
• Molar Refractivity: 68.1196 cm^3
• Polarizability: 25.578478 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant