Tert-butyl 4,4,4-trichlorobutanoate
Basic information
- CAS
119060-48-9- Standard SMILES
CC(C)(C)OC(=O)CCC(Cl)(Cl)Cl- InChIKey
YEMUJFOOIIUEGT-UHFFFAOYSA-N- Molecular formula
- C8H13Cl3O2
- Average molar mass
- 247.5 g/mol
- Monoisotopic mass
- 245.998113
Names & identifiers
- Preferred name
- Tert-butyl 4,4,4-trichlorobutanoate
- IUPAC
- tert-butyl 4,4,4-trichlorobutanoate
- English name
- TERT-BUTYL 4,4,4-TRICHLOROBUTANOATE
- Molecular formula
- C8H13Cl3O2
- Molecular weight
- 247.55
Names & synonyms
tert-butyl 4,4,4-trichlorobutanoate119060-48-9DTXSID40370890RefChem:383442DTXCID00321924Butanoic acid, 4,4,4-trichloro-, 1,1-dimethylethyl esterTERT-BUTYL 4,4,4-TRICHLOROBUTYRATEtert-Butyl 4,4,4-trichlorobutanoate, 95+%
Database identifiers
- CAS
119060-48-9- PubChem CID
- 2735697
- DTXSID
DTXSID40370890- Nikkaji
- J1.088.457H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Hazard Codes
- Xi
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_note
- Irritant
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Related reactions
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Compound notes
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