3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 43164
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: IZITWMKBFNBYRN-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58110-39-7
• MDL Number: MFCD00695964
• PubChem SID: 162047927
• PubChem CID: 726349

CALCULATED PROPERTIES

• Acid pKa: 3.7621374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6288325
• LogD (pH = 7.4): 0.08824193
• Log P: 3.367604
• Molar Refractivity: 65.2693 cm^3
• Polarizability: 25.88832 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%