4-[(4-chlorophenyl)amino]-2H-chromen-2-one

• ChemBase ID: 40644
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1(cc(=O)oc2c1cccc2)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C15H10ClNO2/c16-10-5-7-11(8-6-10)17-13-9-15(18)19-14-4-2-1-3-12(13)14/h1-9,17H
• InChIKey: XTKKFDIRDFFXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)amino]-2H-chromen-2-one
• IUPAC Traditional name: 4-[(4-chlorophenyl)amino]chromen-2-one
• Synonyms: 4-(4-Chloroanilino)-2H-chromen-2-one

Database IDs

• CAS Number: 24526-89-4
• MDL Number: MFCD02325293
• PubChem SID: 162045407
• PubChem CID: 2763567

CALCULATED PROPERTIES

• Acid pKa: 13.19274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0681593
• LogD (pH = 7.4): 3.0681586
• Log P: 3.0681593
• Molar Refractivity: 76.2362 cm^3
• Polarizability: 28.279118 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301 °C; 299-301°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%