2-(diphenylphosphanyl)naphthalene-1-carboxylic acid

• ChemBase ID: 295814
• Molecular Formular: C23H17O2P
• Molecular Mass: 356.353641
• Monoisotopic Mass: 356.09661641
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1C(=O)O
• Canonical SMILES: OC(=O)c1c(ccc2c1cccc2)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H17O2P/c24-23(25)22-20-14-8-7-9-17(20)15-16-21(22)26(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-16H,(H,24,25)
• InChIKey: WJCBDBBZIGUHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 2-(diphenylphosphanyl)naphthalene-1-carboxylic acid
• Synonyms: 2-Diphenylphosphino-1-naphthoic acid; 2-联苯基膦基-1-萘甲酸

Database IDs

• CAS Number: 178176-80-2
• MDL Number: MFCD02683090
• PubChem SID: 180681345
• PubChem CID: 10861198

CALCULATED PROPERTIES

• Acid pKa: 3.3405442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4751225
• LogD (pH = 7.4): 2.0954454
• Log P: 5.6247
• Molar Refractivity: 105.3293 cm^3
• Polarizability: 42.138577 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• 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%