5-nitro-1H-indazole-3-carboxylic Acid

HCID 7144652CAS 78155-76-7

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Basic information

Standard SMILES: O=C(O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: MLTOGNYOQHDCAN-UHFFFAOYSA-N
Molecular formula: C8H5N3O4
Average molar mass: 207.14 g/mol
Monoisotopic mass: 207.02800564

Names & identifiers

Preferred name: 5-nitro-1H-indazole-3-carboxylic Acid
IUPAC: 5-nitro-1H-indazole-3-carboxylic acid
English name: 5-Nitroindazole-3-carboxylic acid
Molecular formula: C8H5N3O4
Molecular weight: 207.14

Names & synonyms

5-nitro-1H-indazole-3-carboxylic Acid78155-76-7DTXSID00428008RefChem:304366DTXCID50378842851-167-95-Nitroindazole-3-carboxylic acidMFCD05663993STK894144AKOS005144152PB32391AS-33721

Show more names

Nitro indazole carboxylic acid5-NITRO INDAZOLE CARBOXYLIC ACIDNitro indazole carboxylic acid (70%)5-NITRO-3-(1H)INDAZOLE CARBOXYLIC ACID

SY036719EN300-30664Z3159237881H-INDAZOLE-3-CARBOXYLIC ACID, 5-NITRO-5-Nitro-1H-indazole-3-carboxylicacidAM200411715-NITRO-2H-INDAZOLE-3-CARBOXYLIC ACIDSCHEMBL959264

Database identifiers

CAS: 78155-76-7
PubChem CID: 7144652
DTXSID: DTXSID00428008
EC Number: 851-167-9

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 112 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 290

Physicochemical properties

Melting point: 280 °C · 280 °C(Solv: acetic acid (64-19-7))
Boiling point: 547.1 · 547.1±30.0 °C(Predicted)
Density: 1.733 · 1.733±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.51 · 2.51±0.30(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 228 · H228
Precautionary statements: 210 · P210-P240-P241-P280-P370+P378

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.