Ethyl 7-bromoheptanoate

C₉H₁₇BrO₂CAS 29823-18-5237.14 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₁₇BrO₂
Molar mass: 237.14 g/mol
Exact mass: 236.0412 Da
Boiling point: 112 °C (at 5 Torr)
logP: 2.89Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

29823-18-5

SMILES

CCOC(=O)CCCCCCBr

InChIKey

OOBFNDGMAGSNKA-UHFFFAOYSA-N

InChI

InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3

Weigh it out

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

Names and synonyms

2 names

Heptanoic acid, 7-bromo-, ethyl ester
7-Bromoheptanoic acid ethyl ester

Work with Ethyl 7-bromoheptanoate

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 6-bromohexanoate25542-62-5100 % similar Ethyl 9-bromononanoate28598-81-4100 % similar Ethyl 8-bromooctanoate29823-21-0100 % similar Ethyl 5-bromovalerate14660-52-796 % similar Ethyl 4-bromobutyrate2969-81-585 % similar Diethyl sebacate110-40-777 % similar Diethyl pimelate2050-20-677 % similar Diethyl suberate2050-23-977 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 8-bromooctanoate26825-92-3 9-Bromononanoic acid41059-02-3 Methyl 2-bromooctanoate5445-22-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook