Diethyl (3-chloropropyl)malonate

C₁₀H₁₇ClO₄CAS 18719-43-2236.69 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₀H₁₇ClO₄
Molar mass: 236.69 g/mol
Exact mass: 236.0815 Da
logP: 1.75Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation90.9% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18719-43-2

SMILES

CCOC(=O)C(CCCCl)C(=O)OCC

InChIKey

WUOPYKKJFZHTRA-UHFFFAOYSA-N

InChI

InChI=1S/C10H17ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

Malonic acid, 3-chloropropyl-, diethyl ester

Work with Diethyl (3-chloropropyl)malonate

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

1,3-Diethyl 2-butylpropanedioate133-08-468 % similar Propylmalonic acid diethyl ester2163-48-661 % similar Ethyl 2-oxocyclopentanecarboxylate611-10-959 % similar Diethyl isoamylmalonate5398-08-358 % similar Ethyl 2-oxocyclohexanecarboxylate1655-07-857 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-155 % similar 2-Acetylhexanoic acid ethyl ester1540-29-054 % similar 1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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