(2E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120666
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-10-3-1-2-9(13(10)15)11-6-4-8(18-11)5-7-12(16)17/h1-7H,(H,16,17)/b7-5+
• InChIKey: LZVUGMMUAUOFEN-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(2,3-dichlorophenyl)furan-2-yl)acrylic acid; (2E)-3-[5-(2,3-dichlorophenyl)-2-furyl]acrylic acid

Database IDs

• CAS Number: 463351-44-2
• MDL Number: MFCD02344544
• PubChem SID: 162215019
• PubChem CID: 776103

CALCULATED PROPERTIES

• Acid pKa: 3.539283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0177708
• LogD (pH = 7.4): 0.6083712
• Log P: 3.9716487
• Molar Refractivity: 70.0741 cm^3
• Polarizability: 27.814737 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true