3-(4-isocyanophenyl)benzoic acid

• ChemBase ID: 297926
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: [C-]#[N+]c1ccc(cc1)c1cccc(c1)C(=O)O
• Canonical SMILES: [C-]#[N+]c1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H9NO2/c1-15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9H,(H,16,17)
• InChIKey: IAPVJBDVHFCANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-isocyanophenyl)benzoic acid
• IUPAC Traditional name: 3-(4-isocyanophenyl)benzoic acid
• Synonyms: 4'-Cyanobiphenyl-3-carboxylic acid; 4'-氰基联苯-3-羧酸

Database IDs

• MDL Number: MFCD04117352
• PubChem SID: 180683457
• PubChem CID: 73995284

CALCULATED PROPERTIES

• Acid pKa: 3.9955823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50936586
• LogD (pH = 7.4): -2.1572406
• Log P: 1.0043577
• Molar Refractivity: 72.3318 cm^3
• Polarizability: 25.797878 Å^3
• Polar Surface Area: 41.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%