Ethyl 4,4,4-trichloro-3-oxobutyrate
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Basic information
- CAS
3702-98-5- Standard SMILES
CCOC(=O)CC(=O)C(Cl)(Cl)Cl- InChIKey
XGIRWPYENXRJMZ-UHFFFAOYSA-N- Molecular formula
- C6H7Cl3O3
- Average molar mass
- 233.5 g/mol
- Monoisotopic mass
- 231.94607712
Names & identifiers
- Preferred name
- Ethyl 4,4,4-trichloro-3-oxobutyrate
- IUPAC
- ethyl 4,4,4-trichloro-3-oxobutanoate
- English name
- 4,4,4-Trichloroacetoacetic acid ethyl ester
- Molecular formula
- C6H7Cl3O3
- Molecular weight
- 233.48
Names & synonyms
3702-98-5Ethyl 4,4,4-trichloro-3-oxobutyrateButanoic acid, 4,4,4-trichloro-3-oxo-, ethyl esterEINECS 223-041-8DTXSID90190520RefChem:595090DTXCID30113011223-041-8Ethyl 4,4,4-trichloroacetoacetateEthyl 4,4,4-trichloro-3-oxobutanoate4,4,4-Trichloroacetoacetic Acid Ethyl EsterMFCD00043329
Show more names
ethyl 4,4,4-trichloro-3-oxo-butanoate4,4,4-Trichloro-3-oxobutyric acid ethyl ester4,4,4-Trichloro-3-oxobutanoic acid ethyl ester3-Oxo-4,4,4-trichlorobutanoic acid ethyl ester4,4,4-trichloro-3-keto-butyric acid ethyl ester
Ethyl4,4,4-trichloro-3-oxobutanoate4,4,4-trichloro-3-oxo-butyric acid ethyl esterC6H7Cl3O34,4,4-Trichloroacetic acid ethyl esterSCHEMBL4308487XGIRWPYENXRJMZ-UHFFFAOYSA-AKOS022439483FE60063
Database identifiers
- CAS
3702-98-5- PubChem CID
- 77294
- DTXSID
DTXSID90190520- EC Number
- 223-041-8
- Nikkaji
- J205.621F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 126 · 126-127.5 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 224 · 224-226 °C (lit.)
- Density
- 1.389 g/mL · 1.389 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.470
- pka
- 7.95 · 7.95±0.46(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1779520 · 1779520
- InChI
- 1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
- InChIKey
- XGIRWPYENXRJMZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)C(Cl)(Cl)Cl
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H227
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2918.30.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H315-H319-H227
- Precautionary statements
- P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
Chemistry & industry
Applications
UsesEthyl 4,4,4-Trichloro-3-oxobutanoate is a reagent used in the sunthesis of heterocyclic compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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