methyl 2-(diphenylphosphanyl)naphthalene-1-carboxylate

• ChemBase ID: 296624
• Molecular Formular: C24H19O2P
• Molecular Mass: 370.380221
• Monoisotopic Mass: 370.11226648
• SMILES: COC(=O)c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1c(ccc2c1cccc2)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H19O2P/c1-26-24(25)23-21-15-9-8-10-18(21)16-17-22(23)27(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-17H,1H3
• InChIKey: QNDSZNKYBYBYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(diphenylphosphanyl)naphthalene-1-carboxylate
• IUPAC Traditional name: methyl 2-(diphenylphosphanyl)naphthalene-1-carboxylate
• Synonyms: 2-Diphenylphosphino-1-naphthoic acid methyl ester; Methyl 2-diphenylphosphino-1-naphthoate; 2-二苯基膦-1-萘甲酸甲酯

Database IDs

• CAS Number: 178176-78-8
• MDL Number: MFCD12546191
• PubChem SID: 180682155
• PubChem CID: 11760420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2564
• LogD (pH = 7.4): 6.2564
• Log P: 6.2564
• Molar Refractivity: 110.0984 cm^3
• Polarizability: 44.252357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107-108°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: 98%