1,1-Dimethylethyl 2-bromo-2-methylpropanoate

C₈H₁₅BrO₂CAS 23877-12-5223.11 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₁₅BrO₂
Molar mass: 223.11 g/mol
Exact mass: 222.0255 Da
Boiling point: 35–37 °C (at 1 Torr)
logP: 2.50Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed89.4% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation87.2% of notifiers
H335 May cause respiratory irritation93.6% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

23877-12-5

SMILES

CC(C)(C)OC(=O)C(C)(C)Br

InChIKey

IGVNJALYNQVQIT-UHFFFAOYSA-N

InChI

InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

Propanoic acid, 2-bromo-2-methyl-, 1,1-dimethylethyl ester
Propionic acid, 2-bromo-2-methyl-, tert-butyl ester
tert-Butyl α-bromoisobutyrate
tert-Butyl 2-bromo-2-methylpropionate
tert-Butyl 2-bromoisobutyrate
2-Bromo-2-methylpropionic acid tert-butyl ester
2-Bromo-2-methylpropanoic acid tert-butyl ester
2-Bromoisobutyric acid tert-butyl ester
tert-Butyl 2-bromo-2-methylpropanoate
tert-Butyl 2-bromo-2,2-dimethylacetate

Work with 1,1-Dimethylethyl 2-bromo-2-methylpropanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-bromo-2-methylpropanoate23426-63-358 % similar tert-Butyl trimethylacetate16474-43-456 % similar 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-952 % similar Ethyl 2-bromoisobutyrate600-00-052 % similar tert-Butyl acetate540-88-546 % similar tert-Butyl 2-amino-2-methylpropanoate hydrochloride84758-81-645 % similar 2-Bromoisobutyryl bromide20769-85-142 % similar Di-tert-butyl dicarbonate24424-99-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1-Dimethylethyl 4-bromobutanoate110661-91-1 8-Bromooctanoic acid17696-11-6 Ethyl 6-bromohexanoate25542-62-5 2-Bromooctanoic acid2623-82-7 2-(3-Bromopropoxy)tetrahydro-2H-pyran33821-94-2 Ethyl 2-bromohexanoate615-96-3

Elsewhere

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