5-methyl-2-phenylfuran-3-carboxylic acid

• ChemBase ID: 92556
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(cc(c1c1ccccc1)C(=O)O)C
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H10O3/c1-8-7-10(12(13)14)11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
• InChIKey: CASZQQKUMVLKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-phenylfuran-3-carboxylic acid
• Synonyms: 5-methyl-2-phenyl-3-furoic acid; 5-Methyl-2-phenyl-3-furoic acid 97%

Database IDs

• CAS Number: 64354-50-3
• MDL Number: MFCD00447900
• PubChem SID: 162079254
• PubChem CID: 761020

CALCULATED PROPERTIES

• Acid pKa: 4.2881827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3022497
• LogD (pH = 7.4): -0.43370372
• Log P: 2.537862
• Molar Refractivity: 55.991 cm^3
• Polarizability: 22.24135 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%