Methyl 2-bromohexanoate

C₇H₁₃BrO₂CAS 4554-19-2209.08 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
logP: 2.11Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

4554-19-2

SMILES

CCCCC(C(=O)OC)Br

InChIKey

YGLPDRIMFIXNBI-UHFFFAOYSA-N

InChI

InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

Weigh it out

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Names and synonyms

1 names

Hexanoic acid, 2-bromo-, methyl ester

Work with Methyl 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methyl 2-bromohexanoate5445-19-2

Similar compounds

Methyl 2-bromotetradecanoate16631-25-787 % similar Methyl 2-bromooctanoate5445-22-787 % similar Dimethyl2,2'-dibromoadipate868-72-471 % similar Ethyl 2-bromohexanoate615-96-367 % similar Methyl 2,4-dibromobutyrate70288-65-263 % similar Methyl 2-bromobutanoate3196-15-461 % similar Methyl 2-bromobutanoate69043-96-561 % similar Ethyl 2-bromotetradecanoate14980-92-858 % 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

Elsewhere

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