[(2E)-4-methoxy-4-oxobut-2-en-1-yl]triphenylphosphanium bromide

• ChemBase ID: 295161
• Molecular Formular: C23H22BrO2P
• Molecular Mass: 441.297341
• Monoisotopic Mass: 440.05407857
• SMILES: COC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: COC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b18-11+
• InChIKey: KSTXYAKHACCZSD-NWBUNABESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-methoxy-4-oxobut-2-en-1-yl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2E)-4-methoxy-4-oxobut-2-en-1-yl]triphenylphosphanium bromide
• Synonyms: (3-Methoxycarbonyl-2-propenyl)triphenylphosphonium bromide; Methyl 4-(triphenylphosphonio)crotonate bromide; 4-(三苯磷基)巴豆酸甲酯溴化物

Database IDs

• CAS Number: 2181-98-8
• EC Number: 218-557-5
• MDL Number: MFCD00031575
• Beilstein Number: 4173385
• PubChem SID: 180680692
• PubChem CID: 6450201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.164407
• LogD (pH = 7.4): 5.164407
• Log P: 5.164407
• Molar Refractivity: 108.4686 cm^3
• Polarizability: 42.24431 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 175°C dec.

Safety Information

• Storage Warning: 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: 98%

REFERENCES

• Intermediate for Wittig conversion of carbonyl compounds to dienoic esters.