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

HCID 314941

Notes Reactions

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Basic information

CAS: 33575-83-6
Standard SMILES: ClCc1nnc(-c2ccccc2)o1
InChIKey: AGLNTFQAHIRTFA-UHFFFAOYSA-N
Molecular formula: C9H7ClN2O
Average molar mass: 194.62 g/mol
Monoisotopic mass: 194.02469052

Names & identifiers

Preferred name: 2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole
IUPAC: 2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole
English name: 2-CHLOROMETHYL-5-PHENYL-[1,3,4]OXADIAZOLE
Molecular formula: C9H7ClN2O
Molecular weight: 194.62

Names & synonyms

2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole33575-83-6DTXSID20311024RefChem:460302DTXCID90262150819-140-62-Chloromethyl-5-phenyl-[1,3,4]oxadiazole2-Chloromethyl-5-phenyl-1,3,4-oxadiazoleMFCD004663321,3,4-Oxadiazole, 2-(chloromethyl)-5-phenyl-MLS000564019Enamine_005035

Show more names

2-CHLOROMETHYL-5-PHENYL1,3,4-Oxadiazole,2-(chloroMethyl)-5-phenyl-2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole95%[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]benzene2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole(SALTDATA: FREE)

NSC235938SMR000175986SCHEMBL4851595-(chloromethyl)-2-phenyl-1,3,4-oxadiazolecid_3149cid_314941orb3022504CHEMBL1610614

Database identifiers

CAS: 33575-83-6
PubChem CID: 314941
DTXSID: DTXSID20311024
ChEMBL: CHEMBL1610614
EC Number: 819-140-6
Nikkaji: J2.077.593I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 119 · 119-121°
Boiling point: 316.9 · 316.9±44.0 °C(Predicted)
Density: 1.283 · 1.283±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -5.74 · -5.74±0.32(Predicted)
form: Crystalline Powder
color: White to off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.