Chloromethyl methyl carbonate

C₃H₅ClO₃CAS 40510-81-4124.52 g/mol

Open in Covalent MOL file

Alkyl halide Carbonate

Properties

Molecular formula: C₃H₅ClO₃
Molar mass: 124.52 g/mol
Exact mass: 123.9927 Da
logP: 0.97Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor66.7% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H341 Suspected of causing genetic defects33.3% of notifiers

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

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

40510-81-4

SMILES

COC(=O)OCCl

InChIKey

MFSHZGFPADYOTO-UHFFFAOYSA-N

InChI

InChI=1S/C3H5ClO3/c1-6-3(5)7-2-4/h2H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.89 (s, 2H), 3.67 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 155.6, 80.6, 54.2.

[M + H]+

[M + H]+ Calcd for C3H6ClO3 125.0000

[M + Na]+

[M + Na]+ Calcd for C3H5ClNaO3 146.9819

[M − H]−

[M − H]− Calcd for C3H4ClO3 122.9854

Elemental analysis

Anal. Calcd for C3H5ClO3: C, 28.94; H, 4.05.

Weigh it out

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

Work with Chloromethyl methyl carbonate

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 methyl carbonate623-53-056 % similar Chloromethyl 1-methylethyl carbonate35180-01-954 % similar Dimethyl carbonate616-38-652 % similar Methyl 2-propen-1-yl carbonate35466-83-248 % similar Dimethyl dicarbonate4525-33-148 % similar Chloromethyl pivalate18797-19-846 % similar Chloromethyl pivalate18997-19-846 % similar Chloromethyl chloroformate22128-62-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook