5-(4-isocyanophenyl)furan-2-carboxylic acid

• ChemBase ID: 297836
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: [C-]#[N+]c1ccc(cc1)c1ccc(o1)C(=O)O
• Canonical SMILES: [C-]#[N+]c1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H7NO3/c1-13-9-4-2-8(3-5-9)10-6-7-11(16-10)12(14)15/h2-7H,(H,14,15)
• InChIKey: QQZMWUPTLWCRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-isocyanophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-isocyanophenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-Cyanophenyl)furan-2-carboxylic acid; 5-(4-Cyanophenyl)-2-furoic acid; 5-(4-苯腈)-2-糠酸

Database IDs

• MDL Number: MFCD06802004
• PubChem SID: 180683367
• PubChem CID: 73995242

CALCULATED PROPERTIES

• Acid pKa: 3.1336536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3547583
• LogD (pH = 7.4): -3.4717977
• Log P: -0.015394517
• Molar Refractivity: 64.6002 cm^3
• Polarizability: 22.640873 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%