5-phenylfuran-2-carboxylic acid

• ChemBase ID: 91759
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1c(ccc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C11H8O3/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: GUOMINFEASCICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-phenylfuran-2-carboxylic acid
• Synonyms: 5-Phenyl-2-furoic acid; 5-Phenyl-2-furoic acid; 5-苯基-2-糠酸

Database IDs

• CAS Number: 52938-97-3
• MDL Number: MFCD00456304
• PubChem SID: 162078458; 24880852
• PubChem CID: 736255

CALCULATED PROPERTIES

• Acid pKa: 3.139558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07555604
• LogD (pH = 7.4): -1.1971812
• Log P: 2.2583017
• Molar Refractivity: 50.7188 cm^3
• Polarizability: 20.4757 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8O3

DETAILS

Sigma Aldrich - 576301

Packaging
1, 5 g in glass bottle