4-(diphenylphosphanyl)benzoic acid

• ChemBase ID: 148353
• Molecular Formular: C19H15O2P
• Molecular Mass: 306.294961
• Monoisotopic Mass: 306.08096635
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H,20,21)
• InChIKey: GXMHDTPYKRTARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diphenylphosphanyl)benzoic acid
• IUPAC Traditional name: 4-(diphenylphosphanyl)benzoic acid
• Synonyms: (4-Carboxyphenyl)diphenylphosphine; Diphenyl(p-carboxyphenyl) phosphine; p-(Diphenylphosphino)benzoic acid; 4-(Diphenylphosphino)benzoic acid; 4-二苯基膦苯甲酸

Database IDs

• CAS Number: 2129-31-9
• MDL Number: MFCD00407264
• PubChem SID: 24865028; 162242529
• PubChem CID: 627824

CALCULATED PROPERTIES

• Acid pKa: 4.216898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3190718
• LogD (pH = 7.4): 1.5589497
• Log P: 4.6225
• Molar Refractivity: 88.8791 cm^3
• Polarizability: 34.563377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2PC6H4CO2H

DETAILS

Sigma Aldrich - 401595

Packaging
1, 5 g in glass bottle