5-Chloro-3-phenyl-1,2,4-oxadiazole

HCID 12728443

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Basic information

CAS: 827-44-1
Standard SMILES: Clc1nc(-c2ccccc2)no1
InChIKey: MOJYPXFSJLVCRN-UHFFFAOYSA-N
Molecular formula: C8H5ClN2O
Average molar mass: 180.59 g/mol
Monoisotopic mass: 180.00904046

Names & identifiers

Preferred name: 5-Chloro-3-phenyl-1,2,4-oxadiazole
IUPAC: 5-chloro-3-phenyl-1,2,4-oxadiazole
English name: 5-CHLORO-3-PHENYL-1,2,4-OXADIAZOLE
Molecular formula: C8H5ClN2O
Molecular weight: 180.59

Names & synonyms

5-chloro-3-phenyl-1,2,4-oxadiazole827-44-1DTXSID40508237RefChem:302533DTXCID50459044800-595-45-chloro-3-phenyl-[1,2,4]oxadiazoleMFCD099715311,2,4-OXADIAZOLE, 5-CHLORO-3-PHENYL-SCHEMBL3770905WLZ5235MOJYPXFSJLVCRN-UHFFFAOYSA-N

Show more names

5-chloro-3-phenyl-1,2,4-oxadiazole(SALTDATA: FREE)

ALBB-0178255-Chloro-3-phenyl-124-oxadiazoleAKOS0091733923-Phenyl-5-chloro-1,2,4-oxadiazoleAB55659AS-5608SY092650DB-075872

Database identifiers

CAS: 827-44-1
PubChem CID: 12728443
DTXSID: DTXSID40508237
EC Number: 800-595-4

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 37 · 37-38℃
Boiling point: 110 °C · 110 °C(Press: 15 Torr)
Density: 1.328 · 1.328±0.06 g/cm3 (20 ºC 760 Torr)
pka: -3.87 · -3.87±0.30(Predicted)
form: solid
InChI: 1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey: MOJYPXFSJLVCRN-UHFFFAOYSA-N
SMILES: Clc1nc(no1)-c2ccccc2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
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
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.