1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid

• ChemBase ID: 42410
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C1(C(OC(=O)c2c1cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1C(OC(=O)c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H12O4/c17-15(18)13-11-8-4-5-9-12(11)16(19)20-14(13)10-6-2-1-3-7-10/h1-9,13-14H,(H,17,18)
• InChIKey: JBFZOPKAXVDCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-3-phenyl-3,4-dihydro-2-benzopyran-4-carboxylic acid
• Synonyms: 1-Oxo-3-phenyl-3,4-dihydro-1H-isochromene-4-carboxylic acid

Database IDs

• CAS Number: 68204-74-0
• MDL Number: MFCD01845966
• PubChem SID: 162047173
• PubChem CID: 2752887

CALCULATED PROPERTIES

• Acid pKa: 3.7577982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2365397
• LogD (pH = 7.4): -0.30175254
• Log P: 2.9795034
• Molar Refractivity: 71.7616 cm^3
• Polarizability: 27.806145 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%