(3E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
Basic information
- CAS
59938-07-7- Standard SMILES
CCO/C=C/C(=O)C(Cl)(Cl)Cl- InChIKey
VKNLVLNOHCTKII-ONEGZZNKSA-N- Molecular formula
- C6H7Cl3O2
- Average molar mass
- 217.5 g/mol
- Monoisotopic mass
- 215.951163
Names & identifiers
- Preferred name
- (3E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
- IUPAC
- (E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
- English name
- (E)-1,1,1-Trichloro-4-ethoxy-but-3-en-2-one
- Molecular formula
- C6H7Cl3O2
- Molecular weight
- 217.48
Names & synonyms
59938-07-7(3E)-1,1,1-TRICHLORO-4-ETHOXYBUT-3-EN-2-ONE83124-74-7(E)-1,1,1-TRICHLORO-4-ETHOXY-BUT-3-EN-2-ONERefChem:400650813-765-8814-316-9(E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one4-ethoxy-1,1,1-trichloro-3-buten-2-one1,1,1-TRICHLORO-4-ETHOXY-BUT-3-EN-2-ONE1,1,1-trichloro-4-ethoxy-3-buten-2-oneMFCD11520438
Show more names
1,1,1-trichloro-4-ethoxybut-3-en-2-oneC6H7Cl3O2(E)-1,1,1-trichloro-4-ethoxy-3-buten-2-one3-Buten-2-one, 1,1,1-trichloro-4-ethoxy-, (3E)-SCHEMBL2162713VKNLVLNOHCTKII-ONEGZZNKSA-NJCA93807AC7782
Database identifiers
- CAS
59938-07-7、83124-74-7- PubChem CID
- 641125
- EC Number
- 813-765-8、814-316-9
- Nikkaji
- J1.227.438F、J385.516C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Boiling point
- 84 · 84-86 °C(Press: 1 Torr)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H315-H317-H319-H330-H372-H412
- Precautionary statements
- 210 · P210-P260-P264-P270-P271-P273-P284-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P314-P320-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Flam. Liq. 3 (50%)
Skin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS07,GHS08
- Hazard statements
- H225-H302-H315-H317-H319-H330-H372-H412
- Precautionary statements
- P210-P260-P264-P270-P271-P273-P284-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P314-P320-P403+P233-P405-P501
Chemistry & industry
Applications
Uses(E)-1,1,1-Trichloro-4-ethoxy-but-3-en-2-one is a chemical compound that is used as a solvent and as a reagent in organic synthesis. It has been used to prepare pyrazole derivatives with regiospecific substitution at the alpha position. 1,1,1-Trichloro-4-ethoxy-but-3-en-2-one can also be used to produce enamines and vinyl ethers by reacting with pyrrole or carbonyl groups. This chemical is an excellent catalyst for reactions involving heterocycles such as sulfates and isomeric chlorides. 1,1,1-Trichloro4ethoxybut3en2one reacts with diethyl ether in the presence of a base to form ethyl chloride.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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