chempirical

Ethyl α-bromovalerate

C7H13BrO2CAS 615-83-8209.08 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

Properties

Molecular formula
C7H13BrO2
Molar mass
209.08 g/mol
Exact mass
208.0099 Da
Boiling point
191 °C
logP
2.11Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
615-83-8
SMILES
CCCC(Br)C(=O)OCC
InChIKey
ORSIRXYHFPHWTN-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3

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Names and synonyms

7 names
  • Pentanoic acid, 2-bromo-, ethyl ester
  • Valeric acid, 2-bromo-, ethyl ester
  • 2-Bromovaleric acid ethyl ester
  • Ethyl 2-bromopentanoate
  • Ethyl 2-bromovalerate
  • 2-Bromopentanoic acid ethyl ester
  • NSC 8865

Work with Ethyl α-bromovalerate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,6-Diethyl 2,5-dibromohexanedioate869-10-381 % similar Ethyl 2-bromohexanoate615-96-380 % similar Ethyl 2-bromotetradecanoate14980-92-875 % similar Ethyl 2-bromooctanoate5445-29-475 % similar Ethyl 2,4-dibromobutyrate36847-51-571 % similar Ethyl α-bromobutyrate533-68-667 % similar Ethyl 2,3-dibromopropanoate3674-13-365 % similar Propylmalonic acid diethyl ester2163-48-663 % similar

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

Same formula

Methyl 6-bromohexanoate14273-90-6 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 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-9 Methyl 2-bromohexanoate5445-19-2

Elsewhere

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