Isopropyl chloroacetate

C₅H₉ClO₂CAS 105-48-6136.57 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₅H₉ClO₂
Molar mass: 136.57 g/mol
Exact mass: 136.0291 Da
Boiling point: 150.5 °C
logP: 1.18Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vaporFlammable liquids
H301 Toxic if swallowedAcute toxicity, oral
H315 Causes skin irritationSkin corrosion/irritation
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI, index 607-206-00-5), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

105-48-6

SMILES

CC(C)OC(=O)CCl

InChIKey

VODRWDBLLGYRJT-UHFFFAOYSA-N

InChI

InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3

Weigh it out

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

Names and synonyms

7 names

Acetic acid, 2-chloro-, 1-methylethyl ester
Acetic acid, chloro-, isopropyl ester
Acetic acid, chloro-, 1-methylethyl ester
1-Methylethyl monochloroacetate
Isopropyl 2-chloroacetate
NSC 27789
Chloroacetic acid isopropyl ester

Work with Isopropyl chloroacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diisopropyl malonate13195-64-763 % similar Diisopropyl succinate924-88-963 % similar Isopropyl propionate637-78-558 % similar Diisopropyl adipate6938-94-958 % similar Isopropyl bromoacetate29921-57-156 % similar Isopropyl hydroxyacetate623-61-056 % similar Diisopropyl sebacate7491-02-356 % similar Propan-2-yl 2-aminoacetate hydrochloride14019-62-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloropentanoic acid1119-46-6 Beta-Chloropivalic acid13511-38-1 1-Methylpropyl carbonochloridate17462-58-7 (2S)-2-Chloro-3-methylbutanoic acid26782-74-1 Methyl 4-chlorobutyrate3153-37-5 Chloromethyl butanoate33657-49-7 Ethyl 2-chloropropionate535-13-7 Isobutyl chloroformate543-27-1

Elsewhere

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