3-(Chloromethyl)-1,2,4-oxadiazole

C₃H₃ClN₂OCAS 51791-12-9118.52 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₃H₃ClN₂O
Molar mass: 118.52 g/mol
Exact mass: 117.9934 Da
logP: 0.81Crippen estimate
Polar surface area: 38.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H227 Combustible liquid33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

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

Precautionary statements

P210, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

51791-12-9

SMILES

C1=NC(=NO1)CCl

InChIKey

YSNKGJCEHOJIDK-UHFFFAOYSA-N

InChI

InChI=1S/C3H3ClN2O/c4-1-3-5-2-7-6-3/h2H,1H2

Characterization data

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

[M + H]+

[M + H]+ Calcd for C3H4ClN2O 119.0007

[M + Na]+

[M + Na]+ Calcd for C3H3ClN2NaO 140.9826

[M − H]−

[M − H]− Calcd for C3H2ClN2O 116.9861

Elemental analysis

Anal. Calcd for C3H3ClN2O: C, 30.40; H, 2.55; N, 23.64.

Weigh it out

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

Work with 3-(Chloromethyl)-1,2,4-oxadiazole

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

2-(Chloromethyl)pyrimidine hydrochloride936643-80-038 % similar 3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride135206-76-735 % similar 3-(Chloromethyl)-5-phenyl-1,2,4-oxadiazole1201-68-934 % similar 2-Chloromethyloxazole185246-17-733 % similar 2-(Chloromethyl)pyrimidin-4-amine79651-35-733 % similar 2-(Chloromethyl)-4,6-dimethoxypyrimidine114108-86-030 % similar 3-(Chloromethyl)-5-methyl-1,2-oxazole35166-37-130 % similar 5-Chloromethyl-1H-tetrazole55408-11-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook