tert-Butyl bromoacetate

C₆H₁₁BrO₂CAS 5292-43-3195.06 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁BrO₂
Molar mass: 195.06 g/mol
Exact mass: 193.9942 Da
Melting point: 44–47 °C
Boiling point: 50 °C (at 10 Torr)
logP: 1.72Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed23.9% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation76.1% of notifiers

Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5292-43-3

SMILES

CC(C)(C)OC(=O)CBr

InChIKey

BNWCETAHAJSBFG-UHFFFAOYSA-N

InChI

InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

Weigh it out

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

Names and synonyms

13 names · show all

Acetic acid, 2-bromo-, 1,1-dimethylethyl ester
Acetic acid, bromo-, tert-butyl ester
Acetic acid, bromo-, 1,1-dimethylethyl ester
tert-Butyl α-bromoacetate
1,1-Dimethylethyl bromoacetate
1,1-Dimethylethyl monobromoacetate
Bromoacetic acid tert-butyl ester
tert-Butyl 2-bromoacetate
1,1-Dimethylethyl 2-bromoacetate
NSC 82470
Bromoacetic acid 1,1-dimethylethyl ester
2-Bromoacetic acid tert-butyl ester
t-Butyl bromoacetate

Work with tert-Butyl bromoacetate

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

1,3-Bis(1,1-dimethylethyl) propanedioate541-16-263 % similar 1,1-Dimethylethyl 4-bromobutanoate110661-91-159 % similar tert-Butyl propionate20487-40-558 % similar tert-Butyl chloroacetate107-59-556 % similar tert-Butyl 2-hydroxyacetate50595-15-856 % similar GLYCINE t-BUTYL ESTER6456-74-256 % similar Di-tert-butyl iminodiacetate85916-13-856 % similar tert-Butyl acetoacetate1694-31-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-bromo-3-methylbutanoate26330-51-8 Ethyl 4-bromobutyrate2969-81-5 2-(2-Bromoethyl)-1,3-dioxane33884-43-4 6-Bromohexanoic acid4224-70-8 4-Acetoxy-1-bromobutane4753-59-7 Ethyl α-bromobutyrate533-68-6 Methyl 5-bromopentanoate5454-83-1 2-Methylpropyl 2-bromoacetate59956-48-8

Elsewhere

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