5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 86341
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: o1c(c(cc1c1ccc(cc1)Cl)C(=O)O)C
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H9ClO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: HUQOLZUHGMRQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(4-chlorophenyl)-2-methyl-3-furoic acid

Database IDs

• CAS Number: 111787-89-4
• MDL Number: MFCD00275560
• PubChem SID: 162073457
• PubChem CID: 2742181

CALCULATED PROPERTIES

• Acid pKa: 4.1271696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7540674
• LogD (pH = 7.4): 0.060243394
• Log P: 3.1419067
• Molar Refractivity: 60.7958 cm^3
• Polarizability: 24.111612 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%