2-Methyl-1,3,4-oxadiazole

HCID 558447CAS 3451-51-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1nnco1
InChIKey: ZMSIFDIKIXVLDF-UHFFFAOYSA-N
Molecular formula: C3H4N2O
Average molar mass: 84.08 g/mol
Monoisotopic mass: 84.03236275

Names & identifiers

Preferred name: 2-Methyl-1,3,4-oxadiazole
IUPAC: 2-methyl-1,3,4-oxadiazole
English name: 2-methyl-1,3,4-oxadiazole
Molecular formula: C3H4N2O
Molecular weight: 84.08

Names & synonyms

2-methyl-1,3,4-oxadiazole3451-51-2DTXSID50339756RefChem:474757DTXCID90290837828-740-72-Methyl-[1,3,4]oxadiazoleMFCD168770471,3,4-Oxadiazole, 2-methyl-2-Methyl[1,3,4]oxadiazolemethyl-1,3,4-oxadiazoleSCHEMBL23632

Show more names

SCHEMBL30448SCHEMBL304492-Methyl-[1,3,4]-oxadiazoleAKOS005146440CS-W018813SB36736AS-58367SY033043

Database identifiers

CAS: 3451-51-2
PubChem CID: 558447
DTXSID: DTXSID50339756
EC Number: 828-740-7

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 48.1

Physicochemical properties

Melting point: 180 · 180-181 °C(Solv: ethanol (64-17-5))
Boiling point: 123 ℃ · 123℃
Density: 1.121 · 1.121
Flash point: 35 ℃ · 35℃
storage temp.: 2 · 2-8°C
pka: -3.42 · -3.42±0.22(Predicted)
Appearance: Pink to red Liquid
InChI: InChI=1S/C3H4N2O/c1-3-5-4-2-6-3/h2H,1H3
InChIKey: ZMSIFDIKIXVLDF-UHFFFAOYSA-N
SMILES: O1C=NN=C1C
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 226 · H226-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.