1-Chloroethyl 1-methylethyl carbonate

C₆H₁₁ClO₃CAS 98298-66-9166.60 g/mol

Open in Covalent MOL file

Alkyl halide Carbonate

Properties

Molecular formula: C₆H₁₁ClO₃
Molar mass: 166.60 g/mol
Exact mass: 166.0397 Da
Boiling point: 92–94 °C (at 55 Torr)
logP: 2.13Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor75% of notifiers
H314 Causes severe skin burns and eye damage75% of notifiers
H317 May cause an allergic skin reaction25% of notifiers
H318 Causes serious eye damage50% of notifiers

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

98298-66-9

SMILES

CC(C)OC(=O)OC(C)Cl

InChIKey

XPTPAIJDVFQPJT-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3

Weigh it out

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

Names and synonyms

6 names

Carbonic acid, 1-chloroethyl 1-methylethyl ester
1-Chloroethyl isopropyl carbonate
α-Chloroethyl isopropyl carbonate
Isopropyl 1-chloroethyl carbonate
1-(Isopropyloxycarbonyloxy)ethyl chloride
Carbonic acid 1-chloroethyl isopropyl ester

Work with 1-Chloroethyl 1-methylethyl 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

Diisopropyl carbonate6482-34-468 % similar 1-Chloroethyl cyclohexyl carbonate99464-83-258 % similar α-Chlorodiethyl carbonate50893-36-257 % similar Diisopropyl peroxydicarbonate105-64-656 % similar Chloromethyl 1-methylethyl carbonate35180-01-950 % similar Chloroethyl chloroformate50893-53-350 % similar Isopropyl chloroformate108-23-643 % similar Isopropyl acetate108-21-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 4-chloro-3-hydroxybutyrate10488-69-4 Ethyl 2-(2-chloroethoxy)acetate17229-14-0 Ethyl (3S)-4-chloro-3-hydroxybutanoate86728-85-0 Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate90866-33-4

Elsewhere

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