2,5-Bis(2-chlorophenyl)-1,3,4-oxadiazole
Basic information
- CAS
2492-02-6- Standard SMILES
Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1- InChIKey
HJRVKBPHIYZIJK-UHFFFAOYSA-N- Molecular formula
- C14H8Cl2N2O
- Average molar mass
- 291.1 g/mol
- Monoisotopic mass
- 290.0013683
Names & identifiers
- Preferred name
- 2,5-Bis(2-chlorophenyl)-1,3,4-oxadiazole
- IUPAC
- 2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
- English name
- 2,5-Bis(2-chlorophenyl)-1,3,4-oxadiazole
- Molecular formula
- C14H8Cl2N2O
- Molecular weight
- 291.13
Names & synonyms
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole2492-02-6DTXSID40353865RefChem:247088DTXCID90304928MLS0005262162,5-Bis-(2-chloro-phenyl)-[1,3,4]oxadiazoleSMR000116690Cambridge id 5400848cid_756154CHEMBL1408099BDBM93749
Show more names
1,3,4-Oxadiazole, 2,5-bis(2-chlorophenyl)-
HMS2487D03HMS3448G20STK200400AKOS000618475CCG-145339ST50004437MLS-0083148.0001
Database identifiers
- CAS
2492-02-6- PubChem CID
- 756154
- DTXSID
DTXSID40353865- ChEMBL
CHEMBL1408099- Nikkaji
- J308.126E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 38.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 94 · 94-95 °C
- Boiling point
- 441 · 441.0±55.0 °C(Predicted)
- Density
- 1.365 · 1.365±0.06 g/cm3(Predicted)
- pka
- -6.26 · -6.26±0.46(Predicted)
- form
- solid
- InChI
- 1S/C14H8Cl2N2O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H
- InChIKey
- HJRVKBPHIYZIJK-UHFFFAOYSA-N
- SMILES
- ClC1=CC=CC=C1C(O2)=NN=C2C3=CC=CC=C3Cl
- UNSPSC Code
- 12352101 · 12352101
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H413
- Precautionary statements
- 264 · P264-P273-P280-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H413
- Hazard Classifications
- Aquatic Chronic 4Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P273-P280-P302+P352-P305+P351+P338
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Compound notes
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