Basic information
- CAS
1099-45-2- Standard SMILES
CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1- InChIKey
IIHPVYJPDKJYOU-UHFFFAOYSA-N- Molecular formula
- C22H21O2P
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.12791654
Names & identifiers
- Preferred name
- Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
- IUPAC
- ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
- English name
- Ethyl (triphenylphosphoranylidene)acetate
- Molecular formula
- C22H21O2P
- Molecular weight
- 348.37
Names & synonyms
Ethyl (triphenylphosphoranylidene)acetate(Carbethoxymethylene)triphenylphosphorane(Ethoxycarbonylmethylene)triphenylphosphoraneNSC 72406Phosphorane, (carboxymethylene)triphenyl-, ethyl esterEINECS 214-151-7Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester((Ethoxycarbonyl)ethylidene)triphenylphosphorane[(Ethoxycarbonyl)ethylidene]triphenylphosphoraneRefChem:552121Acetic acid, (triphenylphosphoranylidene), ethyl esterPhosphorane, (carboxymethylene)triphenyl, ethyl ester
Show more names
CEMTPP(triphenylphosphoranylidene)acetateEthoxyformylmethylene triphenylphosphine(CARBOETHOXYMETHYLENE)TRIPHENYLPHOSPHORANEEMYene)triphenyLAURORA KA-1176
Acetic acid, 2(triphenylphosphoranylidene), ethyl ester214-151-7InChI=1/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H1099-45-2Ethyl 2-(triphenylphosphoranylidene)acetateTriphenylcarbethoxymethylenephosphoraneAcetic acid, (triphenylphosphoranylidene)-, ethyl esterMFCD00009183
Database identifiers
- CAS
1099-45-2- PubChem CID
- 70670
- DTXSID
DTXSID7061485- UNII
- WX75SQL8ZF
- EC Number
- 214-151-7
- Nikkaji
- J217.213E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 414
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phosphorus Compounds
SpringerMaterials PropertiesChemical shift
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 128 · 128-130 °C (lit.)
- Boiling point
- 490.4 · 490.4±28.0 °C(Predicted)
- Density
- 1.086 g/cm3 · 1.086 g/cm3
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, THF
- form
- Powder
- color
- White to light yellow
- Water Solubility
- Insoluble
- Sensitive
- Air Sensitive
- BRN
- 754639 · 754639
- InChI
- InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
- InChIKey
- IIHPVYJPDKJYOU-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
- CAS DataBase Reference
- 1099 · 1099-45-2(CAS DataBase Reference)
- FDA UNII
- 75 SQL8ZF · WX75SQL8ZF
- EPA Substance Registry System
- Acetic acid, (triphenylphosphoranylidene)-, ethyl ester (1099-45-2)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H411-H373-H300-H317
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P314-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 36 · 36/37/38-25-20/21/22
- Safety Statements
- 22 · 22-24/25-45-37/39-26-36
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29310095 · 29310095
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Danger
H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Triphenylphosphine oxide.
Hazard Classes and CategoriesAcute Tox. 2 (20%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 29310095
- risk_code
- 36/37/38-25-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 22-24/25-45-37/39-26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H411-H373-H300-H317
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P314-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester: ACTIVE
Applications
DescriptionEthyl (triphenylphosphoranylidene)acetate is a common Wittig reagent in organic synthesis as well as a cholinesterase inhibitor that inhibits both AChE and BChE. It is used in the preparation of indole from o-nitrobenzaldehydes, coumarins from o-hydroxy acetophenone.
Uses(Ethoxycarbonylmethylene)triphenylphosphoran is used as a Wittig reagent in organic synthesis. It is used in the preparation of indole from o-nitrobenzaldehydes, coumarins from o-hydroxy acetophenone. It acts as an inhibitor and inhibits the activity of cholinesterase.
UsesA common Wittig reagent. A cholinesterase inhibitor.
Upstream & downstream products
Downstream products
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Related reactions
642 records
Compound notes
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