CAS 6850-23-3 1H-Indazole, 1-methyl-6-nitro- (HCID 81290)

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Basic information

CAS: 6850-23-3
Standard SMILES: Cn1ncc2ccc([N+](=O)[O-])cc21
InChIKey: TUWHJYXETJCCPJ-UHFFFAOYSA-N
Molecular formula: C8H7N3O2
Average molar mass: 177.16 g/mol
Monoisotopic mass: 177.05382646

Names & identifiers

Preferred name: 1H-Indazole, 1-methyl-6-nitro-
IUPAC: 1-methyl-6-nitroindazole
English name: 1-Methyl-6-nitro-1H-indazole
Molecular formula: C8H7N3O2
Molecular weight: 177.16

Names & synonyms

1-Methyl-6-nitro-1H-indazole6850-23-31H-Indazole, 1-methyl-6-nitro-NSC 131654DTXSID00218628RefChem:238350DTXCID501411191-methyl-6-nitroindazoleMFCD004561241-methyl-6-nitro-indazole9A5CDA4RL36-Nitro-1-methyl-1H-indazole

Show more names

e 1-methyL1-Methyl-6-nitro-1H-indaz...1-Methyl-6-nitro-1H-indazole,95%1-methyl-6-nitro-1H-indazole 1-methyl-6-nitro-1H-indazole

NSC131654UNII-9A5CDA4RL3NSC-131654Oprea1_471590SCHEMBL4275151H-Indazole,1-methyl-6-nitro-CHEMBL167331TUWHJYXETJCCPJ-UHFFFAOYSA-N

Database identifiers

CAS: 6850-23-3
PubChem CID: 81290
DTXSID: DTXSID00218628
ChEMBL: CHEMBL167331
UNII: 9A5CDA4RL3
EC Number: 677-013-9
Nikkaji: J1.582.850A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 122 · 122-123°
Boiling point: 332.9 · 332.9±15.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -1.14 · -1.14±0.30(Predicted)
Appearance: yellow solid
FDA UNII: 9 A5CDA4RL3 · 9A5CDA4RL3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.