(2E)-3-(5-chlorofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 245899
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: c1(oc(/C=C/C(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)Cl
• InChI: InChI=1S/C7H5ClO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
• InChIKey: RVLDLKQBAJBUGU-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-chlorofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-chlorofuran-2-yl)prop-2-enoic acid
• Synonyms: 3-(5-chloro-2-furyl)acrylic acid

Database IDs

• MDL Number: MFCD06205477
• PubChem SID: 164301809
• PubChem CID: 6235459

CALCULATED PROPERTIES

• Acid pKa: 2.8372064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.092996
• LogD (pH = 7.4): -1.9756248
• Log P: 1.5153883
• Molar Refractivity: 40.2567 cm^3
• Polarizability: 15.143294 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%