Dimethyl2,2'-dibromoadipate

C₈H₁₂Br₂O₄CAS 868-72-4331.99 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₁₂Br₂O₄
Molar mass: 331.99 g/mol
Exact mass: 329.9102 Da
logP: 1.64Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 40 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

868-72-4

SMILES

COC(=O)C(CCC(C(=O)OC)Br)Br

InChIKey

HVICCJCVLLCDFQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3

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

Names and synonyms

1 names

Dimethyl 2,5-dibromoadipate

Work with Dimethyl2,2'-dibromoadipate

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 2,4-dibromobutyrate70288-65-277 % similar Methyl 2-bromohexanoate4554-19-271 % similar Methyl 2-bromohexanoate5445-19-271 % similar Methyl 2,3-dibromopropionate1729-67-569 % similar Methyl 2-bromobutanoate3196-15-469 % similar Methyl 2-bromobutanoate69043-96-569 % similar Methyl 2-bromotetradecanoate16631-25-767 % similar Methyl 2-bromooctanoate5445-22-767 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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