(1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium bromide

• ChemBase ID: 89473
• Molecular Formular: C23H24BrO2P
• Molecular Mass: 443.313221
• Monoisotopic Mass: 442.06972864
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)C(C)C(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: RSYXORMKBUFAMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium bromide
• IUPAC Traditional name: (1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium bromide
• Synonyms: [1-(Ethoxycarbonyl)ethyl]triphenylphosphonium bromide; (1-Ethoxy-1-oxopropan-2-yl)triphenylphosphonium bromide; (1-Carboethoxyethyl)triphenylphosphonium bromide; Ethyl 1-(triphenylphosphonio)propionate bromide; (1-Ethoxycarbonylethyl)triphenylphosphonium bromide; (1-乙氧基羰基乙基)三苯基溴化磷鎓

Database IDs

• CAS Number: 30018-16-7
• EC Number: 250-002-2
• MDL Number: MFCD00031605
• Beilstein Number: 3822244
• PubChem SID: 162076353
• PubChem CID: 3084511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9696846
• LogD (pH = 7.4): 4.9696846
• Log P: 4.9696846
• Molar Refractivity: 107.4158 cm^3
• Polarizability: 42.47823 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C; ca 130°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%; 98%