(2-methoxy-2-oxoethyl)triphenylphosphanium chloride

• ChemBase ID: 74874
• Molecular Formular: C21H20ClO2P
• Molecular Mass: 370.809061
• Monoisotopic Mass: 370.08894419
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C21H20O2P.ClH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
• InChIKey: CXCXTEMZMJZMJX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-2-oxoethyl)triphenylphosphanium chloride
• IUPAC Traditional name: (2-methoxy-2-oxoethyl)triphenylphosphanium chloride
• Synonyms: (2-Methoxy-2-oxoethyl)tris(phenyl)phosphonium chloride; (Methoxycarbonylmethyl)tris(phenyl)phosphonium chloride; (Carbomethoxymethyl)triphenylphosphonium chloride; Methyl (triphenylphosphonio)acetate chloride; (Methoxycarbonylmethyl)triphenylphosphonium chloride; CARBOMETHOXYMETHYLTRIPHENYLPHOSPHONIUM CHLORIDE; (甲氧基羰基甲基)三苯基氯化鏻

Database IDs

• CAS Number: 2181-97-7
• EC Number: 000-000-0
• MDL Number: MFCD00050199
• Beilstein Number: 4172737
• PubChem SID: 162039792
• PubChem CID: 2733549

CALCULATED PROPERTIES

• Acid pKa: 19.026976
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.044112
• LogD (pH = 7.4): 4.044112
• Log P: 4.044112
• Molar Refractivity: 98.1733 cm^3
• Polarizability: 38.78681 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155(dec.)°C; ca 162°C dec.

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• 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%

DETAILS

MP Biomedicals - 05213259

MP Biomedicals Rare Chemical collection