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

• ChemBase ID: 312315
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H9ClO3/c1-7-9(12(14)15)6-11(16-7)8-4-2-3-5-10(8)13/h2-6H,1H3,(H,14,15)
• InChIKey: KJXIJANIURSGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4414-49-7
• MDL Number: MFCD08691895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7531656
• LogD (pH = 7.4): 0.05963472
• Log P: 3.1419067
• Molar Refractivity: 60.7958 cm^3
• Polarizability: 24.125237 Å^3
• Polar Surface Area: 50.44 Å^2