Basic information
- CAS
5381-78-2- Standard SMILES
Cn1cnc2cc([N+](=O)[O-])ccc21- InChIKey
AMIYGFTVNIDCPN-UHFFFAOYSA-N- Molecular formula
- C8H7N3O2
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.05382646
Names & identifiers
- Preferred name
- 1-methyl-5-nitro-1H-benzo[d]imidazole
- IUPAC
- 1-methyl-5-nitrobenzimidazole
- English name
- 1H-Benzimidazole,1-methyl-5-nitro-(9CI)
- Molecular formula
- C8H7N3O2
- Molecular weight
- 177.16
Names & synonyms
5381-78-21-methyl-5-nitro-1H-benzo[d]imidazole1-methyl-5-nitrobenzimidazole1-methyl-5-nitro-1H-1,3-benzimidazole1-N-Methyl-5-nitroindazole1H-Benzimidazole, 1-methyl-5-nitro-1-Methyl-5-nitro-1H-benzimidazole1-methyl-5-nitro-1H-1,3-benzodiazoleMFCD006289581-methyl-5-nitro-benzimidazoleNSC-57671CCRIS 3241
Show more names
1H-Benzimidazole,1-methyl-5-nitro-(9CI)
NSC 57671NSC576711-Methyl-5-nitro-1H-benzoimidazoleOprea1_160623SCHEMBL211698CHEMBL440734YX432L4WF4SCHEMBL27817129
Database identifiers
- CAS
5381-78-2- PubChem CID
- 96173
- DTXSID
DTXSID00202087- ChEMBL
CHEMBL440734- UNII
- YX432L4WF4
- Nikkaji
- J2.539.091A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 210 · 210-212°
- Boiling point
- 358.6 · 358.6±34.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.10(Predicted)
- FDA UNII
- 432 L4WF4 · YX432L4WF4
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers22 total
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Related reactions
5 records
Compound notes
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