3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid

• ChemBase ID: 42651
• Molecular Formular: C16H10Cl2O4
• Molecular Mass: 337.1542
• Monoisotopic Mass: 335.99561416
• SMILES: C1(C(OC(=O)c2c1cccc2)c1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1C(OC(=O)c2c1cccc2)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H10Cl2O4/c17-8-5-6-11(12(18)7-8)14-13(15(19)20)9-3-1-2-4-10(9)16(21)22-14/h1-7,13-14H,(H,19,20)
• InChIKey: BDWDJDAQUSMMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2-benzopyran-4-carboxylic acid
• Synonyms: 3-(2,4-Dichlorophenyl)-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid

Database IDs

• MDL Number: MFCD03001309
• PubChem SID: 162047414
• PubChem CID: 2764534

CALCULATED PROPERTIES

• Acid pKa: 3.4903147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1866088
• LogD (pH = 7.4): 0.80933756
• Log P: 4.187593
• Molar Refractivity: 81.3712 cm^3
• Polarizability: 31.64224 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 219 °C; 216-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%