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

• ChemBase ID: 89201
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
• InChIKey: VLMNACSEESRUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenylfuran-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-phenylfuran-3-carboxylic acid
• Synonyms: 2-Methyl-5-phenyl-3-furoic acid; 2-Methyl-5-phenylfuran-3-carboxylic acid; 2-methyl-5-phenyl-3-furoic acid; 2-Methyl-5-phenylfuran-3-carboxylic acid; 2-Methyl-5-phenyl-3-furoic acid; 2-甲基-5-苯基呋喃-3-羧酸

Database IDs

• CAS Number: 108124-17-0
• MDL Number: MFCD00221070
• PubChem SID: 162076084
• PubChem CID: 736516

CALCULATED PROPERTIES

• Acid pKa: 4.1271687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1500216
• LogD (pH = 7.4): -0.5438021
• Log P: 2.537862
• Molar Refractivity: 55.991 cm^3
• Polarizability: 22.23656 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180°C; 181-184°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%