(2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 311576
• Molecular Formular: C12H7ClO4
• Molecular Mass: 250.63458
• Monoisotopic Mass: 250.00328638
• SMILES: c12c(=O)c(coc1ccc(c2)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C12H7ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6H,(H,14,15)/b4-1+
• InChIKey: NCCZLKPUVIPKBT-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-chloro-4-oxochromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-chloro-4-oxo-4H-chromen-3-yl)acrylic acid

Database IDs

• CAS Number: 42059-70-1
• MDL Number: MFCD01106097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34289145
• LogD (pH = 7.4): -1.1063552
• Log P: 2.2357948
• Molar Refractivity: 62.4107 cm^3
• Polarizability: 23.355476 Å^3
• Polar Surface Area: 63.6 Å^2