Basic information
- CAS
25877-35-4- Standard SMILES
Cn1nnc2ccc([N+](=O)[O-])cc21- InChIKey
LWEWBHHHZBJJLP-UHFFFAOYSA-N- Molecular formula
- C7H6N4O2
- Average molar mass
- 178.15 g/mol
- Monoisotopic mass
- 178.04907545
Names & identifiers
- Preferred name
- 1H-Benzotriazole, 1-methyl-6-nitro-
- IUPAC
- 1-methyl-6-nitrobenzotriazole
- English name
- 1-Methyl-6-nitro-1H-benzotriazole
- Molecular formula
- C7H6N4O2
- Molecular weight
- 178.15
Names & synonyms
1H-Benzotriazole, 1-methyl-6-nitro-25877-35-4NSC 3437371-methyl-6-nitrobenzotriazoleNSC3437371-Methyl-6-nitro-1H-1,2,3-benzotriazole3-Methyl-5-nitrobenzotriazoleSCHEMBL922709DTXSID00319326NSC-343737DA-207711-Methyl-6-nitro-1H-1,2,3-benzotriazole #
Show more names
1-Methyl-6-nitro-1H-benzotriazole
Database identifiers
- CAS
25877-35-4- PubChem CID
- 335271
- DTXSID
DTXSID00319326- Nikkaji
- J102.668B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 187 °C · 187 °C
- Boiling point
- 377 · 377.0±15.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- -0.49 · -0.49±0.30(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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