(2E)-3-(6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 280035
• Molecular Formular: C12H10Cl2O3
• Molecular Mass: 273.112
• Monoisotopic Mass: 272.00069954
• SMILES: c12c(OCC(/C=C/C(=O)O)C2)c(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/C1COc2c(C1)cc(cc2Cl)Cl
• InChI: InChI=1S/C12H10Cl2O3/c13-9-4-8-3-7(1-2-11(15)16)6-17-12(8)10(14)5-9/h1-2,4-5,7H,3,6H2,(H,15,16)/b2-1+
• InChIKey: XYEDOVVVGNIHIO-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6,8-dichloro-3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08445230
• PubChem SID: 180665566
• PubChem CID: 16228636

CALCULATED PROPERTIES

• Acid pKa: 3.8472548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7832428
• LogD (pH = 7.4): 0.1997709
• Log P: 3.439813
• Molar Refractivity: 66.4737 cm^3
• Polarizability: 25.375208 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%