Diethyl 2-chloro-3-oxobutanedioate

C₈H₁₁ClO₅CAS 34034-87-2222.62 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₈H₁₁ClO₅
Molar mass: 222.62 g/mol
Exact mass: 222.0295 Da
logP: 0.29Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H314 Causes severe skin burns and eye damage33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

34034-87-2

SMILES

CCOC(=O)C(C(=O)C(=O)OCC)Cl

InChIKey

JNQWFLVFHCCWPV-UHFFFAOYSA-N

InChI

InChI=1S/C8H11ClO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

2-Chloro-3-oxo-succinic acid diethyl ester

Work with Diethyl 2-chloro-3-oxobutanedioate

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-chloropropanedioate14064-10-969 % similar 1,4-Diethyl 2-methyl-3-oxobutanedioate759-65-962 % similar Ethyl 2-chloroacetoacetate609-15-459 % similar Ethyl 3-methyl-2-oxobutanoate20201-24-555 % similar Ethyl 2-chloro-4,4,4-trifluoroacetoacetate363-58-654 % similar Ethyl chlorofluoroacetate401-56-950 % similar Ethyl 2-chloropropionate535-13-750 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,6-Trimethylpyrylium perchlorate940-93-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook