tert-Butyl 2,4,5-trichlorophenyl carbonate

HCID 86887

Notes Reactions

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Basic information

CAS: 16965-08-5
Standard SMILES: CC(C)(C)OC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LJFPGBIHDPZHIN-UHFFFAOYSA-N
Molecular formula: C11H11Cl3O3
Average molar mass: 297.6 g/mol
Monoisotopic mass: 295.977377

Names & identifiers

Preferred name: tert-Butyl 2,4,5-trichlorophenyl carbonate
IUPAC: tert-butyl (2,4,5-trichlorophenyl) carbonate
English name: CARBONIC ACID TERT-BUTYL 2,4,5-TRICHLOROPHENYL ESTER
Molecular formula: C11H11Cl3O3
Molecular weight: 297.56

Names & synonyms

16965-08-5tert-Butyl 2,4,5-trichlorophenyl carbonateCarbonic acid, 1,1-dimethylethyl 2,4,5-trichlorophenyl esterH3JB4NV3SVEINECS 241-039-5DTXSID70661401,1-DIMETHYLETHYL 2,4,5-TRICHLOROPHENYL CARBONATECARBONIC ACID, TERT-BUTYL 2,4,5-TRICHLOROPHENYL ESTERRefChem:892173DTXCID2035431241-039-5tert-butyl (2,4,5-trichlorophenyl) carbonate

Show more names

TIMTEC-BB SBB005395Carbonicacidbutyltrichlorophenylesteriterti-Butyl2,4,5-TrichlorophenylCarbonatecarbonicacid,1,1-dimethylethyl2,4,5-trichlorophenylesterCARBONIC ACID TERT-BUTYL ESTER 2,4,5-TRICHLORO-PHENYL ESTER

Carbonic Acid tert-Butyl 2,4,5-Trichlorophenyl Estert-Butyl 2,4,5-trichlorophenyl carbonate2,4,5-trichlorophenyl (tert-butoxy)formatet-butyl 2,4,5-trichlorophenylcarbonateUNII-H3JB4NV3SV1-(tert-Butoxycarbonyloxy)-2,4,5-trichlorobenzeneSCHEMBL1984953SCHEMBL30739992

Database identifiers

CAS: 16965-08-5
PubChem CID: 86887
DTXSID: DTXSID7066140
UNII: H3JB4NV3SV
EC Number: 241-039-5
Nikkaji: J149.826F

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 278

Physicochemical properties

Melting point: 66 · 66-68 °C(lit.)
Boiling point: 354.8 · 354.8±42.0 °C(Predicted)
Density: 1.359 · 1.359
storage temp.: 2 · 2-8°C
FDA UNII: 3 JB4NV3SV · H3JB4NV3SV
EPA Substance Registry System: 1 · Carbonic acid, 1,1-dimethylethyl 2,4,5-trichlorophenyl ester (16965-08-5)
WGK Germany: 3 · 3
TSCA: TSCA listed