(2E)-3-(4-oxo-4H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 311602
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: c1(=O)c(coc2c1cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C12H8O4/c13-11(14)6-5-8-7-16-10-4-2-1-3-9(10)12(8)15/h1-7H,(H,13,14)/b6-5+
• InChIKey: JTKDMUFCCJDYLT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-oxo-4H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-oxochromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-oxo-4H-chromen-3-yl)acrylic acid

Database IDs

• CAS Number: 42059-58-5
• MDL Number: MFCD01548049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04278195
• LogD (pH = 7.4): -1.6172419
• Log P: 1.6317501
• Molar Refractivity: 57.6059 cm^3
• Polarizability: 21.432777 Å^3
• Polar Surface Area: 63.6 Å^2