2-(Chloromethyl)-5-methyl-1,3,4-oxadiazole

C₄H₅ClN₂OCAS 3914-42-9132.55 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₄H₅ClN₂O
Molar mass: 132.55 g/mol
Exact mass: 132.0090 Da
logP: 1.12Crippen estimate
Polar surface area: 38.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed40% of notifiers
H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H314 Causes severe skin burns and eye damage20% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

3914-42-9

SMILES

CC1=NN=C(O1)CCl

InChIKey

KJLQSWULHSLSOM-UHFFFAOYSA-N

InChI

InChI=1S/C4H5ClN2O/c1-3-6-7-4(2-5)8-3/h2H2,1H3

Weigh it out

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

Work with 2-(Chloromethyl)-5-methyl-1,3,4-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-5-(4-methylphenyl)-1,3,4-oxadiazole287197-95-947 % similar 5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole723286-98-445 % similar 5-Methyl-1,3,4-oxadiazol-2-amine52838-39-839 % similar 5-tert-Butyl-2-(chloromethyl)oxazole224441-73-034 % similar 2-Chloromethyloxazole185246-17-732 % similar 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one80841-78-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Pyrimidinone hydrochloride38353-09-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook