Chloromethyl pivalate

C₆H₁₁ClO₂CAS 18797-19-8150.60 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁ClO₂
Molar mass: 150.60 g/mol
Exact mass: 150.0448 Da
logP: 1.77Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed84.6% of notifiers
H312 Harmful in contact with skin84.6% of notifiers
H314 Causes severe skin burns and eye damage13.5% of notifiers
H315 Causes skin irritation82.7% of notifiers
H319 Causes serious eye irritation84.6% of notifiers
H332 Harmful if inhaled84.6% of notifiers
H335 May cause respiratory irritation84.6% of notifiers

Aggregated from 52 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, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

18797-19-8

SMILES

CC(C)(C)C(=O)OCCl

InChIKey

GGRHYQCXXYLUTL-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3

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), 1.11 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 179.1, 78.9, 43.1, 24.2.

[M + H]+

[M + H]+ Calcd for C6H12ClO2 151.0520

[M + Na]+

[M + Na]+ Calcd for C6H11ClNaO2 173.0340

[M − H]−

[M − H]− Calcd for C6H10ClO2 149.0375

Elemental analysis

Anal. Calcd for C6H11ClO2: C, 47.85; H, 7.36.

Weigh it out

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

Work with Chloromethyl pivalate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chloromethyl pivalate18997-19-8

Similar compounds

Ethyl pivalate3938-95-258 % similar Iodomethyl 2,2-dimethylpropanoate53064-79-256 % similar Pivalic anhydride1538-75-650 % similar Chloromethyl methyl carbonate40510-81-446 % similar Methyl pivalate598-98-146 % similar tert-Butyl trimethylacetate16474-43-444 % similar tert-Butyl peroxypivalate927-07-141 % similar 1-Chloropinacolone13547-70-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl chloroacetate107-59-5 Methyl 5-chloropentanoate14273-86-0 (S)-2-Chloro-4-methyl-N-valeric acid28659-81-6 Ethyl 4-chlorobutyrate3153-36-4 6-Chlorohexanoic acid4224-62-8 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane4362-40-7 (R)-(+)-4-Chloromethyl-2,2-dimethyl-1,3-dioxolane57044-24-3

Elsewhere

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