5-(3-methoxyphenyl)furan-2-carboxylic acid

• ChemBase ID: 91677
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: o1c(ccc1C(=O)O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-15-9-4-2-3-8(7-9)10-5-6-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: RIIFZAPFLSKUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxyphenyl)furan-2-carboxylic acid
• Synonyms: 5-(3-Methoxyphenyl)-2-furoic acid

Database IDs

• CAS Number: 54022-96-7
• MDL Number: MFCD05022489
• PubChem SID: 162078376
• PubChem CID: 2794680

CALCULATED PROPERTIES

• Acid pKa: 3.1381757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23451592
• LogD (pH = 7.4): -1.3550688
• Log P: 2.1006305
• Molar Refractivity: 57.182 cm^3
• Polarizability: 22.997047 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%