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

• ChemBase ID: 250526
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: C1=C(/C=C/C(=O)O)COc2c1cccc2
• Canonical SMILES: OC(=O)/C=C/C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C12H10O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-7H,8H2,(H,13,14)/b6-5+
• InChIKey: WYQKZHBKUXLNAR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06205672
• PubChem SID: 164306436
• PubChem CID: 7131200

CALCULATED PROPERTIES

• Acid pKa: 4.321334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7821955
• LogD (pH = 7.4): -0.96056074
• Log P: 1.9867978
• Molar Refractivity: 57.6371 cm^3
• Polarizability: 21.425463 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%