Methyl 2-bromopropanoate

C₄H₇BrO₂CAS 5445-17-0167.00 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₄H₇BrO₂
Molar mass: 167.00 g/mol
Exact mass: 165.9629 Da
Melting point: 177–180 °C
Boiling point: 37 °C (at 10 Torr)
logP: 0.94Crippen 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
H314 Causes severe skin burns and eye damage98% of notifiers
H335 May cause respiratory irritation87.8% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5445-17-0

SMILES

COC(=O)C(C)Br

InChIKey

ACEONLNNWKIPTM-UHFFFAOYSA-N

InChI

InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3

Weigh it out

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

Names and synonyms

14 names · show all

Propanoic acid, 2-bromo-, methyl ester
Propionic acid, 2-bromo-, methyl ester
Methyl α-bromopropionate
Methyl 2-bromopropionate
2-Bromopropanoic acid methyl ester
2-Bromopropionic acid methyl ester
DL-α-Bromopropionic acid methyl ester
Methyl DL-2-bromopropanoate
(±)-2-Bromopropionic acid methyl ester
(±)-Methyl 2-bromopropionate
Methyl DL-α-bromopropionate
Methyl (±)-α-bromopropionate
NSC 21973
Methyl α-bromopropanoate

Work with Methyl 2-bromopropanoate

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-3-methylbutanoate26330-51-856 % similar Methyl isobutyrate547-63-754 % similar Dimethyl methylmalonate609-02-954 % similar 1,1-Dimethylethyl 2-bromopropanoate39149-80-954 % similar Ethyl 2-bromopropionate535-11-554 % similar Dimethyl2,2'-dibromoadipate868-72-452 % similar Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-748 % similar Methyl 2,3-dibromopropionate1729-67-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl bromoacetate105-36-2 Bromoisobutyric acid2052-01-9 4-Bromobutanoic acid2623-87-2 (R)-2-Bromobutanoic acid2681-94-9 Methyl 3-bromopropanoate3395-91-3 1-Bromoethyl acetate40258-78-4 2-(Bromomethyl)-1,3-dioxolane4360-63-8 2-Bromobutyric acid80-58-0

Elsewhere

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