(2E)-3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 279758
• Molecular Formular: C12H8Cl2O3
• Molecular Mass: 271.09612
• Monoisotopic Mass: 269.98504948
• SMILES: c12c(OCC(=C1)/C=C/C(=O)O)c(cc(c2)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/C1=Cc2c(OC1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C12H8Cl2O3/c13-9-4-8-3-7(1-2-11(15)16)6-17-12(8)10(14)5-9/h1-5H,6H2,(H,15,16)/b2-1+
• InChIKey: LMVJHVMFFCDFAT-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6,8-dichloro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444863
• PubChem SID: 164335668
• PubChem CID: 16228299

CALCULATED PROPERTIES

• Acid pKa: 3.7247527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4199952
• LogD (pH = 7.4): -0.10044376
• Log P: 3.1948872
• Molar Refractivity: 67.2467 cm^3
• Polarizability: 25.267342 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%