2-(diphenylphosphanyl)benzoic acid

• ChemBase ID: 145394
• Molecular Formular: C19H15O2P
• Molecular Mass: 306.294961
• Monoisotopic Mass: 306.08096635
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21)
• InChIKey: UYRPRYSDOVYCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)benzoic acid
• IUPAC Traditional name: 2-(diphenylphosphanyl)benzoic acid
• Synonyms: (2-Carboxyphenyl)diphenylphosphine; 2-(Diphenylphosphino)benzoic acid; 2-(Diphenylphosphino)benzoic acid; 2-二苯基膦苯甲酸; 2-(二苯基膦基)苯甲酸

Database IDs

• CAS Number: 17261-28-8
• EC Number: 241-293-7
• MDL Number: MFCD00674024
• PubChem SID: 24868988; 162239600
• PubChem CID: 87021

CALCULATED PROPERTIES

• Acid pKa: 3.7848752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9037588
• LogD (pH = 7.4): 1.2766091
• Log P: 4.6225
• Molar Refractivity: 88.8791 cm^3
• Polarizability: 34.564552 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-181 °C(lit.); 174-181°C

Safety Information

• RTECS: DG9287500
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H332-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: (C6H5)2PC6H4CO2H

DETAILS

Sigma Aldrich - 454885

Packaging
1, 5 g in glass bottle