Propyl bromoacetate

C₅H₉BrO₂CAS 35223-80-4181.03 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₅H₉BrO₂
Molar mass: 181.03 g/mol
Exact mass: 179.9786 Da
logP: 1.33Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed11.4% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H314 Causes severe skin burns and eye damage97.7% of notifiers
H332 Harmful if inhaled11.4% of notifiers
H335 May cause respiratory irritation86.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

35223-80-4

SMILES

CCCOC(=O)CBr

InChIKey

ISYUCUGTDNJIHV-UHFFFAOYSA-N

InChI

InChI=1S/C5H9BrO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3

Weigh it out

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

Names and synonyms

1 names

Acetic acid, bromo-, propyl ester

Work with Propyl 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

1,1′-(1,2-Ethanediyl) bis(2-bromoacetate)3785-34-070 % similar Dipropyl succinate925-15-564 % similar Ethyl bromoacetate105-36-262 % similar Propyl butyrate105-66-862 % similar Propyl propanoate106-36-562 % similar Dipropyl adipate106-19-459 % similar Dipropyl sebacate15419-91-757 % similar 2-Methylpropyl 2-bromoacetate59956-48-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-7 2-(2-Bromoethyl)-1,3-dioxolane18742-02-4 5-Bromopentanoic acid2067-33-6 [3-(Bromomethyl)oxetan-3-yl]methanol22633-44-9 Methyl 2-bromo-2-methylpropanoate23426-63-3 (2S)-2-Bromo-3-methylbutanoic acid26782-75-2 Isopropyl bromoacetate29921-57-1 Methyl 2-bromobutanoate3196-15-4

Elsewhere

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