(2-carboxyethyl)triphenylphosphanium chloride

• ChemBase ID: 163743
• Molecular Formular: C21H20ClO2P
• Molecular Mass: 370.809061
• Monoisotopic Mass: 370.08894419
• SMILES: [P+](CCC(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: OC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C21H19O2P.ClH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
• InChIKey: GALLWJZTZYJVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-carboxyethyl)triphenylphosphanium chloride
• IUPAC Traditional name: (2-carboxyethyl)triphenylphosphanium chloride
• Synonyms: (2-Carboxy-ethyl)-triphenyl-phosphonium Chloride; (2-Carboxyethyl)-triphenylphosphonium Chloride; (2-Carboxyethyl)triphenylphosphonium chloride; (2-羧乙基)三苯基氯化膦

Database IDs

• CAS Number: 36626-29-6
• MDL Number: MFCD00185663
• PubChem SID: 162257878
• PubChem CID: 10270534

CALCULATED PROPERTIES

• Acid pKa: 3.8509989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.68983
• LogD (pH = 7.4): 1.1045698
• Log P: 4.342787
• Molar Refractivity: 98.0052 cm^3
• Polarizability: 38.526382 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid
• Melting Point: 197-201°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%