4-Nitro-1H-indole

HCID 145766CAS 4769-97-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cccc2[nH]ccc12
InChIKey: LAVZKLJDKGRZJG-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292743

Names & identifiers

Preferred name: 4-Nitro-1H-indole
IUPAC: 4-nitro-1H-indole
English name: 4-Nitroindole
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

4-Nitroindole4-Nitro-1H-indoleLAVZKLJDKGRZJG-UHFFFAOYSA-RefChem:525839689-317-9InChI=1/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H4769-97-5Indole, 4-nitro-1H-Indole, 4-nitro-MFCD000100564-Nitro-1H-indole #Oprea1_676916

Show more names

4-Nitorindole4-nitroindoneNitroindole,4-4-Nitroindole>4-Nitroindole 97%NaMe 4-Nitroindole4-NITROINDOLE 98+%

SCHEMBL28549CS-D0681AKOS0028387364-Nitro-1H-indole;EN300-780545-Chloro-4-fl4-Nitro-1 H-indole4-Nitroindole, 97%

Database identifiers

CAS: 4769-97-5
PubChem CID: 145766
DTXSID: DTXSID60197243
ChEMBL: CHEMBL167872
EC Number: 689-317-9
Nikkaji: J236.675D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 205 · 205-207 °C (lit.)
Boiling point: 288.82 °C · 288.82°C (rough estimate)
Density: 1.3264 · 1.3264 (rough estimate)
refractive index: 1.577 · 1.5770 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Acetone, Dichloromethane, Ethyl Acetate, Methanol
form: Granular Powder
pka: 14.76 · 14.76±0.30(Predicted)
color: Yellow
BRN: 136022 · 136022
InChI: InChI=1S/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H
InChIKey: LAVZKLJDKGRZJG-UHFFFAOYSA-N
SMILES: N1C2=C(C([N+]([O-])=O)=CC=C2)C=C1
CAS DataBase Reference: 4769 · 4769-97-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 68 · 68
Safety Statements: 45 · 45-36/37-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.