Methyl 6-bromohexanoate

C₇H₁₃BrO₂CAS 14273-90-6209.08 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₇H₁₃BrO₂
Molar mass: 209.08 g/mol
Exact mass: 208.0099 Da
Density: 1.271 g/mL (at 25 °C)
Boiling point: 100 °C (at 5 Torr)
logP: 2.11Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Danger

H315 Causes skin irritation97.7% of notifiers
H318 Causes serious eye damage90.9% of notifiers
H335 May cause respiratory irritation95.5% of notifiers

Aggregated from 44 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

14273-90-6

SMILES

COC(=O)CCCCCBr

InChIKey

KYLVAMSNNZMHSX-UHFFFAOYSA-N

InChI

InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3

Weigh it out

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

Names and synonyms

3 names

Hexanoic acid, 6-bromo-, methyl ester
Methyl 6-bromocaproate
6-Bromohexanoic acid methyl ester

Work with Methyl 6-bromohexanoate

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 8-bromooctanoate26825-92-3100 % similar Methyl 5-bromopentanoate5454-83-196 % similar Methyl 4-bromobutyrate4897-84-184 % similar Dimethyl sebacate106-79-675 % similar Dimethyl octadecanedioate1472-93-175 % similar 1,12-Dimethyl dodecanedioate1731-79-975 % similar Dimethyl pimelate1732-08-775 % similar Dimethyl suberate1732-09-875 % similar

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

Same formula

Ethyl 5-bromovalerate14660-52-7 5-Bromopentyl acetate15848-22-3 2-(2-Bromoethoxy)tetrahydro-2H-pyran17739-45-6 7-Bromoheptanoic acid30515-28-7 1,1-Dimethylethyl 2-bromopropanoate39149-80-9 Methyl 2-bromohexanoate4554-19-2 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-9 Methyl 2-bromohexanoate5445-19-2

Elsewhere

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