1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxylic acid

• ChemBase ID: 245095
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C1(=O)OC(Cc2c1ccc(C(=O)O)c2)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)CC(OC2=O)c1ccccc1
• InChI: InChI=1S/C16H12O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,17,18)
• InChIKey: AFKBLZJLXZXBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxylic acid
• IUPAC Traditional name: 1-oxo-3-phenyl-3,4-dihydro-2-benzopyran-6-carboxylic acid
• Synonyms: 1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxylic acid

Database IDs

• MDL Number: MFCD06385044
• PubChem SID: 164301005
• PubChem CID: 2999787

CALCULATED PROPERTIES

• Acid pKa: 3.5834975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.347161
• LogD (pH = 7.4): -0.090292886
• Log P: 3.2584343
• Molar Refractivity: 72.9319 cm^3
• Polarizability: 27.779488 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%