Methyl 3-bromopropanoate

C₄H₇BrO₂CAS 3395-91-3167.00 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
Density: 1.4897 g/mL (at 15 °C)
Boiling point: 80 °C (at 27 Torr)
logP: 0.94Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% 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

3395-91-3

SMILES

COC(=O)CCBr

InChIKey

KQEVIFKPZOGBMZ-UHFFFAOYSA-N

InChI

InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

Weigh it out

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

Names and synonyms

8 names

Propanoic acid, 3-bromo-, methyl ester
Propionic acid, 3-bromo-, methyl ester
β-Bromopropionic acid methyl ester
Methyl β-bromopropionate
Methyl 3-bromopropionate
3-Bromopropanoic acid methyl ester
3-Bromopropionic acid methyl ester
NSC 3705

Reactions

METHYL β-BROMOPROPIONATE (Propionic acid, β-bromo-, methyl ester)product

Work with Methyl 3-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 4-bromobutyrate4897-84-175 % similar Methyl 5-bromopentanoate5454-83-172 % similar Methyl 6-bromohexanoate14273-90-669 % similar Methyl 8-bromooctanoate26825-92-369 % similar Dimethyl succinate106-65-067 % similar Dimethyl glutarate1119-40-064 % similar Dimethyladipate627-93-061 % similar Dimethyl sebacate106-79-658 % 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 1-Bromoethyl acetate40258-78-4 2-(Bromomethyl)-1,3-dioxolane4360-63-8 Methyl 2-bromopropanoate5445-17-0 2-Bromobutyric acid80-58-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook