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15097-38-8 molecular structure
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benzyl 2-(triphenyl-λ5-phosphanylidene)acetate

ChemBase ID: 148623
Molecular Formular: C27H23O2P
Molecular Mass: 410.444081
Monoisotopic Mass: 410.14356661
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C27H23O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22H,21H2
InChIKey:
INKMLGJBBDRIQR-UHFFFAOYSA-N

Cite this record

CBID:148623 http://www.chembase.cn/molecule-148623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-(triphenyl-λ5-phosphanylidene)acetate
IUPAC Traditional name
benzyl 2-(triphenyl-λ5-phosphanylidene)acetate
Synonyms
(Benzyloxycarbonylmethylene)triphenylphosphorane
2-(Triphenylphosphoranylidene)acetic acid phenylmethyl ester
Benzyl(triphenylphosphoranylidene)acetate
benzyl 2-(triphenyl-$l^{5}-phosphanylidene)acetate
Benzyl 2-(triphenylphosphoranylidene)acetate
苄基(三苯基膦)乙酸酯
CAS Number
15097-38-8
MDL Number
MFCD00191787
PubChem SID
162242798
24866098
PubChem CID
3862746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3862746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.6722  LogD (pH = 7.4) 7.6722 
Log P 7.6722  Molar Refractivity 123.0617 cm3
Polarizability 48.39908 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-122 °C(lit.) expand Show data source
122 - 124°C expand Show data source
Hydrophobicity(logP)
7.901 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
(C6H5)3P=CHCO2CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419206 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Tributylphosphine-mediated vinylogous Wittig reactions1
• Synthesis of 1,2-dioxanes for antitrypanosomal activity2
• Organocatalytic Michael-type reactions / Wittig reactions of phosphorus ylides and unsaturated ketones3
• Stereoselective phosphine-catalyzed cycloaddition to form spirocyclopenteneoxindoles4
• Enantioselective synthesis of pantothenic acid5
• Preparation of phosphorus ylides from phosphoranes and acetic anhydride6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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