2,4,6-Trichlorophenyl acetoacetate
Basic information
- CAS
59225-85-3- Standard SMILES
CC(=O)CC(=O)Oc1c(Cl)cc(Cl)cc1Cl- InChIKey
SFXGTKMFWDFCLU-UHFFFAOYSA-N- Molecular formula
- C10H7Cl3O3
- Average molar mass
- 281.5 g/mol
- Monoisotopic mass
- 279.946077
Names & identifiers
- Preferred name
- 2,4,6-Trichlorophenyl acetoacetate
- IUPAC
- (2,4,6-trichlorophenyl) 3-oxobutanoate
- English name
- 2,4,6-Trichlorophenyl acetoacetate
- Molecular formula
- C10H7Cl3O3
- Molecular weight
- 281.52
Names & synonyms
2,4,6-Trichlorophenyl acetoacetateEINECS 261-667-3DTXSID00207971Butanoic acid, 3-oxo-, 2,4,6-trichlorophenyl esterRefChem:82103DTXCID50130462261-667-359225-85-3(2,4,6-trichlorophenyl) 3-oxobutanoate2,4,6-trichlorophenyl 3-oxobutanoate9QZ8NU78DFSFXGTKMFWDFCLU-UHFFFAOYSA-N
Show more names
(2',4',6'-trichlorophenyl) 3-oxobutanoateACETOACETIC ACID 2,4,6-TRICHLOROPHENYL ESTER3-Oxobutanoic acid 2,4,6-trichlorophenyl ester
NS00034110
Database identifiers
- CAS
59225-85-3- PubChem CID
- 100989
- DTXSID
DTXSID00207971- UNII
- 9QZ8NU78DF
- EC Number
- 261-667-3
- Nikkaji
- J308.650J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Melting point
- 56 · 56-58 °C
- Boiling point
- 383.9 · 383.9±42.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.78 · 8.78±0.46(Predicted)
- FDA UNII
- 9 QZ8NU78DF · 9QZ8NU78DF
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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