3-(5-methylfuran-2-yl)benzoic acid

• ChemBase ID: 91735
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(ccc1C)c1cccc(c1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10O3/c1-8-5-6-11(15-8)9-3-2-4-10(7-9)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: ZGYKYVFYWKVVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)benzoic acid
• Synonyms: 3-(5-Methyl-2-Furyl)benzoic acid; 3-(5-Methyl-2-furyl)benzoic acid

Database IDs

• CAS Number: 400746-01-2
• MDL Number: MFCD04039129
• PubChem SID: 162078434
• PubChem CID: 4084170

CALCULATED PROPERTIES

• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.947012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97744524
• LogD (pH = 7.4): -0.65080756
• Log P: 2.537862
• Molar Refractivity: 55.991 cm^3
• Polarizability: 22.228546 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Empirical Formula (Hill Notation): C12H10O3

DETAILS

Sigma Aldrich - CBR00441

Other Notes
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