5-Nitroindole-2-carboxylic acid

HCID 351291

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Basic information

CAS: 16730-20-4
Standard SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: LHFOJSCXLFKDIR-UHFFFAOYSA-N
Molecular formula: C9H6N2O4
Average molar mass: 206.15 g/mol
Monoisotopic mass: 206.03275667

Names & identifiers

Preferred name: 5-Nitroindole-2-carboxylic acid
IUPAC: 5-nitro-1H-indole-2-carboxylic acid
English name: 5-Nitroindole-2-carboxylic acid
Molecular formula: C9H6N2O4
Molecular weight: 206.15

Names & synonyms

5-Nitroindole-2-carboxylic acidDTXSID00325861RefChem:537440DTXCID70276977674-419-816730-20-45-nitro-1H-indole-2-carboxylic acid1H-Indole-2-carboxylic acid, 5-nitro-MFCD002363725-nitro-1H-indole-2-carboxylicacidNSC520595SCHEMBL1156515

Show more names

2-Carboxy-5-nitro-1H-indole5-NITROINDOLE-2-CARBOXYLICAICD5-Nitroindole-2-carboxylicacid,96%

SCHEMBL1260652SCHEMBL84095965-nitro-2-indolecarboxylic acidCHEMBL54145015-nitroindole-2 -carboxylic acidLHFOJSCXLFKDIR-UHFFFAOYSA-N2-Indolecarboxylic acid, 5-nitro-SBB053275

Database identifiers

CAS: 16730-20-4
PubChem CID: 351291
DTXSID: DTXSID00325861
ChEMBL: CHEMBL5414501
EC Number: 674-419-8
Nikkaji: J2.114.331F、J432.323H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 98.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 288

Physicochemical properties

Melting point: 300 °C · >300°C
Boiling point: 520.8 · 520.8±30.0 °C(Predicted)
Density: 1.632 · 1.632±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 4.09 · 4.09±0.30(Predicted)
Appearance: Light yellow to brown Solid
CAS DataBase Reference: 16730 · 16730-20-4(CAS DataBase Reference)
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
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses5-Nitroindole-2-carboxylic acid is an important pharmaceutical intermediate, especially as an intermediate in the preparation of drugs for treating AIDS.