Basic information
- Standard SMILES
Cn1ncc2cc([N+](=O)[O-])ccc21- InChIKey
JHPMRMBDPINHAV-UHFFFAOYSA-N- Molecular formula
- C8H7N3O2
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.05382648
Names & identifiers
- Preferred name
- 1-Methyl-5-nitro-1H-indazole
- IUPAC
- 1-methyl-5-nitroindazole
- English name
- 1-METHYL-5-NITRO-1H-INDAZOLE
- Molecular formula
- C8H7N3O2
- Molecular weight
- 177.16
Names & synonyms
1-Methyl-5-nitro-1H-indazoleDTXSID50299624RefChem:1055822DTXCID002507605228-49-91-methyl-5-nitroindazole1H-Indazole, 1-methyl-5-nitro-MFCD013181635-nitro-1-methyl-1H-indazole1-methyl-5-nitro-indazoleNSC131656Oprea1_660102
Show more names
SW-35SWF-351-METHYL-5-NITRO-1H-INDAZOLE, 98+%1-methyl-5-nitro-1H-indazole, 1-methyl-5-nitroindazole, 1-methyl-5-nitro-1H-indazole, 1-Methyl-5-nitro-1H-indazol, 1-methyl-5-nitro-indazole, 1-Methyl-5-nitro-indazol, 1-Methyl-5-nitroindazol
SCHEMBL271762AKOS005069399NSC 131656NSC-131656AB08658SY00647711P-682AG-777/36181005
Database identifiers
- CAS
5228-49-9- PubChem CID
- 280211
- DTXSID
DTXSID50299624- ChEMBL
CHEMBL167397- EC Number
- 189-236-4
- Nikkaji
- J150.512B
Properties
Computed structural properties
- XLogP
- 2
- 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
- 161 · 161-162°C
- Boiling point
- 332.9 · 332.9±15.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- -0.82 · -0.82±0.30(Predicted)
- color
- yellow
- BRN
- 168080 · 168080
- CAS DataBase Reference
- 5228 · 5228-49-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/22-68
- Safety Statements
- 22 · 22-36/37
- RIDADR
- 2811 · 2811
- HazardClass
- IRRITANT
- PackingGroup
- II
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety data
- ridadr
- 2811
- hs_code
- 2933998090
- risk_code
- 20/22-68
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-36/37
- hazard_class
- IRRITANT
- packing_group
- II
- Hazard statements
- H302
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
4 records
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