4-Nitrobenzotriazole
Basic information
- CAS
6299-39-4- Standard SMILES
O=[N+]([O-])c1cccc2n[nH]nc12- InChIKey
UTMDJGPRCLQPBT-UHFFFAOYSA-N- Molecular formula
- C6H4N4O2
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.03342538
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Nitrobenzotriazole
- IUPAC
- 4-nitro-2H-benzotriazole
- English name
- 4-Nitro-1H-1,2,3-benzotriazole
- Molecular formula
- C6H4N4O2
- Molecular weight
- 164.12
Names & synonyms
6299-39-44-Nitro-1H-benzotriazole4-NitrobenzotriazoleS75GE4B24JNSC-44657DTXSID70212198RefChem:100009DTXCID70134689228-579-74-nitro-1H-1,2,3-benzotriazole4-nitro-2H-benzotriazole7-Nitro-1H-benzotriazole
Show more names
Nitro-1H-benzotriazoleBenzotriazole, 4-nitro-1H-Benzotriazole, 7-nitro-1H-Benzotriazole, 4-nitro-4-nitro-1H-benzo[d][1,2,3]triazole
MFCD001600334-Nitro 1H-benzotriazoleMLS0005409877-NITRO-1H-BENZO[D][1,2,3]TRIAZOLE1H-1,2,3-benzotriazole, 4-nitro-NCGC00246589-01SMR000126045CS-0043845
Database identifiers
- CAS
6299-39-4- PubChem CID
- 80533
- DTXSID
DTXSID70212198- ChEMBL
CHEMBL1456115- UNII
- S75GE4B24J
- EC Number
- 228-579-7
- Nikkaji
- J206.871K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 163 · 163-173 °C
- Boiling point
- 477.6 · 477.6±18.0 °C(Predicted)
- Density
- 1.638 · 1.638±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 6.13 · 6.13±0.40(Predicted)
- Appearance
- White to light yellow Solid
- FDA UNII
- 75 GE4B24J · S75GE4B24J
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H340-H411
- Precautionary statements
- 261 · P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P391-P403+P233-P405-P501
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P316, P318, P321, P330, P391, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- hs_code
- 2933998090
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H340-H411
- Precautionary statements
- P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P391-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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