Basic information
- CAS
18378-13-7- Standard SMILES
O=[N+]([O-])c1ccc(Cl)c2c1no[n+]2[O-]- InChIKey
IWKPOHLVJRTYGQ-UHFFFAOYSA-N- Molecular formula
- C6H2ClN3O4
- Average molar mass
- 215.55 g/mol
- Monoisotopic mass
- 214.9733832
Names & identifiers
- Preferred name
- Benzofurazan, 4-chloro-7-nitro-, 3-oxide
- IUPAC
- 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
- English name
- 2-chloro-5-nitro-9-oxido-8-oxa-7-aza-9-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene
- Molecular formula
- C6H2ClN3O4
- Molecular weight
- 215.55
Names & synonyms
18378-13-7BENZOFURAZAN, 4-CHLORO-7-NITRO-, 3-OXIDE4-Chloro-7-nitrobenzofurazan 3-oxideUAK4GQ5BYCNSC 228080BRN 0533927NSC-228080DTXSID301714742,1,3-Benzoxadiazole, 4-chloro-7-nitro-, 3-oxideRefChem:199765DTXCID10939652-chloro-5-nitro-9-oxido-8-oxa-7-aza-9-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene
Show more names
4-chloro-7-nitrobenzofurazan N-oxide
7-chloro-4-nitro-2,1,3-benzoxadiazole 1-oxideNSC228080UNII-UAK4GQ5BYCSCHEMBL3509562STK327650AKOS000631941DS-013120ST50276327
Database identifiers
- CAS
18378-13-7- PubChem CID
- 29050
- DTXSID
DTXSID30171474- UNII
- UAK4GQ5BYC
- Nikkaji
- J71.567K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 97.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 388.4 · 388.4±45.0 °C(Predicted)
- Density
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- pka
- -0.28 · -0.28±0.50(Predicted)
- FDA UNII
- 4 GQ5BYC · UAK4GQ5BYC
Chemistry & industry
Suppliers1 total
天津凯利奇生物科技有限公司15076683720 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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