Ethyl 7-chloro-2-oxoheptanoate

C₉H₁₅ClO₃CAS 78834-75-0206.67 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₉H₁₅ClO₃
Molar mass: 206.67 g/mol
Exact mass: 206.0710 Da
logP: 1.92Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation75% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H400 Very toxic to aquatic life50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

78834-75-0

SMILES

CCOC(=O)C(=O)CCCCCCl

InChIKey

YJJLIIMRHGRCFM-UHFFFAOYSA-N

InChI

InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3

Weigh it out

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

Names and synonyms

1 names

Heptanoic acid, 7-chloro-2-oxo-, ethyl ester

Work with Ethyl 7-chloro-2-oxoheptanoate

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

Ethyl 2-oxovalerate50461-74-058 % similar Ethyl 2-oxobutanoate15933-07-052 % similar Ethyl 4-chlorobutyrate3153-36-451 % similar Ethyl bromopyruvate70-23-549 % similar Ethyl alpha-oxobenzenebutanoate64920-29-248 % similar Diethyl oxalacetate108-56-547 % similar Diethyl oxalate95-92-147 % similar Ethyl 2,4-dioxovalerate615-79-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloroethyl cyclohexyl carbonate99464-83-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook