Methyl 2-bromooctanoate

C9H17BrO2CAS 5445-22-7237.14 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

Properties

Molecular formula
C9H17BrO2
Molar mass
237.14 g/mol
Exact mass
236.0412 Da
Boiling point
15 °C (at 0.6 Torr)
logP
2.89Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
5445-22-7
SMILES
CCCCCCC(Br)C(=O)OC
InChIKey
RCMQQTUVWBXJQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3

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Names and synonyms

2 names
  • Octanoic acid, 2-bromo-, methyl ester
  • NSC 21981

Work with Methyl 2-bromooctanoate

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 2-bromotetradecanoate16631-25-7100 % similar Methyl 2-bromohexanoate4554-19-287 % similar Methyl 2-bromohexanoate5445-19-287 % similar Ethyl 2-bromotetradecanoate14980-92-869 % similar Ethyl 2-bromooctanoate5445-29-469 % similar Dimethyl2,2'-dibromoadipate868-72-467 % similar Methyl 2,4-dibromobutyrate70288-65-259 % similar Ethyl 2-bromohexanoate615-96-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 8-bromooctanoate26825-92-3 Ethyl 7-bromoheptanoate29823-18-5 9-Bromononanoic acid41059-02-3

Elsewhere

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