Ethyl 4-bromobutyrate

C₆H₁₁BrO₂CAS 2969-81-5195.06 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
Density: 1.3563 g/mL (at 25 °C)
Melting point: 98–100 °C
Boiling point: 73–74.5 °C (at 7 Torr)
logP: 1.72Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation98.8% of notifiers
H335 May cause respiratory irritation98.8% of notifiers

Aggregated from 171 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

2969-81-5

SMILES

CCOC(=O)CCCBr

InChIKey

XBPOBCXHALHJFP-UHFFFAOYSA-N

InChI

InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3

Weigh it out

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

Names and synonyms

10 names

Butanoic acid, 4-bromo-, ethyl ester
Butyric acid, 4-bromo-, ethyl ester
γ-Bromobutyric acid ethyl ester
4-Bromobutyric acid ethyl ester
Ethyl γ-bromobutyrate
Ethyl 4-bromobutanoate
4-Bromobutanoic acid ethyl ester
3-(Ethoxycarbonyl)propyl bromide
1-Bromo-3-(carboethoxy)propane
NSC 133462

Reactions

ETHYL γ-BROMOBUTYRATE (Butyric acid, γ-bromo-, ethyl ester)product

Work with Ethyl 4-bromobutyrate

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

Ethyl 5-bromovalerate14660-52-788 % similar Ethyl 6-bromohexanoate25542-62-585 % similar Ethyl 9-bromononanoate28598-81-485 % similar Ethyl 7-bromoheptanoate29823-18-585 % similar Ethyl 8-bromooctanoate29823-21-085 % similar Diethyl glutarate818-38-275 % similar Diethyl sebacate110-40-769 % similar Diethyl pimelate2050-20-669 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(2-Bromoethyl)-1,3-dioxane33884-43-4 6-Bromohexanoic acid4224-70-8 4-Acetoxy-1-bromobutane4753-59-7 tert-Butyl bromoacetate5292-43-3 Ethyl α-bromobutyrate533-68-6 Methyl 5-bromopentanoate5454-83-1 Ethyl 2-bromoisobutyrate600-00-0 2-Bromohexanoic acid616-05-7

Elsewhere

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