Ethyl 2-bromohexanoate

C8H15BrO2CAS 615-96-3223.11 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

Properties

Molecular formula
C8H15BrO2
Molar mass
223.11 g/mol
Exact mass
222.0255 Da
Boiling point
95–96 °C (at 9 Torr)
logP
2.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
615-96-3
SMILES
CCCCC(Br)C(=O)OCC
InChIKey
KOUAQOCYMAENKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

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Names and synonyms

6 names
  • Hexanoic acid, 2-bromo-, ethyl ester
  • 2-Bromohexanoic acid ethyl ester
  • Ethyl 2-bromocaproate
  • Ethyl α-bromocaproate
  • DL-Ethyl 2-bromohexanoate
  • NSC 8879

Work with Ethyl 2-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

Ethyl 2-bromotetradecanoate14980-92-887 % similar Ethyl 2-bromooctanoate5445-29-487 % similar Ethyl α-bromovalerate615-83-880 % similar 1,6-Diethyl 2,5-dibromohexanedioate869-10-376 % similar Ethyl 2,4-dibromobutyrate36847-51-567 % similar Methyl 2-bromohexanoate4554-19-267 % similar Methyl 2-bromohexanoate5445-19-267 % similar 1,3-Diethyl 2-butylpropanedioate133-08-466 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1-Dimethylethyl 4-bromobutanoate110661-91-1 8-Bromooctanoic acid17696-11-6 1,1-Dimethylethyl 2-bromo-2-methylpropanoate23877-12-5 Ethyl 6-bromohexanoate25542-62-5 2-Bromooctanoic acid2623-82-7 2-(3-Bromopropoxy)tetrahydro-2H-pyran33821-94-2

Elsewhere

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