2-{2-oxo-2H-benzo[h]chromen-4-yl}acetic acid

• ChemBase ID: 310639
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c12c(c(cc(=O)o1)CC(=O)O)ccc1c2cccc1
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1ccc1c2cccc1
• InChI: InChI=1S/C15H10O4/c16-13(17)7-10-8-14(18)19-15-11-4-2-1-3-9(11)5-6-12(10)15/h1-6,8H,7H2,(H,16,17)
• InChIKey: VATASCPGAABWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2H-benzo[h]chromen-4-yl}acetic acid
• IUPAC Traditional name: {2-oxobenzo[h]chromen-4-yl}acetic acid
• Synonyms: (2-oxo-2H-benzo[h]chromen-4-yl)acetic acid

Database IDs

• CAS Number: 101999-46-6
• MDL Number: MFCD00434035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7563241
• LogD (pH = 7.4): -0.9196061
• Log P: 2.1965578
• Molar Refractivity: 68.5472 cm^3
• Polarizability: 27.391768 Å^3
• Polar Surface Area: 63.6 Å^2