6-Nitro-1H-indole

HCID 78502

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Basic information

CAS: 4769-96-4
Standard SMILES: O=[N+]([O-])c1ccc2cc[nH]c2c1
InChIKey: PSWCIARYGITEOY-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292743

Names & identifiers

Preferred name: 6-Nitro-1H-indole
IUPAC: 6-nitro-1H-indole
English name: 6-Nitroindole
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

6-Nitro-1H-indoleDTXSID00197242EINECS 225-311-0NSC 89285RefChem:544070DTXCID10119733225-311-06-Nitroindole4769-96-41H-Indole, 6-nitro-MFCD000514976-nitro-IH-indole

Show more names

SW-112SWF-1126-NitroindoL6-NITROINDLE6-Nitroindole>6-Nitroindole,96%6-Nitroindole,97%

SCHEMBL30011MLS002694917HMS3092O15HY-W001576PS-3278SMR001560831EU-0033530N0402

Database identifiers

CAS: 4769-96-4
PubChem CID: 78502
DTXSID: DTXSID00197242
ChEMBL: CHEMBL325066
EC Number: 225-311-0
Nikkaji: J208.785E

Properties

Computed structural properties

XLogP: 2.5
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: 137 · 137-143 °C
Boiling point: 362.6 · 362.6±15.0 °C(Predicted)
Density: 1.425 · 1.425±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 14.76 · 14.76±0.30(Predicted)
color: Light yellow to Brown
BRN: 135977 · 135977
CAS DataBase Reference: 4769 · 4769-96-4(CAS DataBase Reference)
NIST Chemistry Reference: 6 · 6-Nitroindole(4769-96-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn,Xi
Risk Statements: 68 · 68-36/37/38-22
Safety Statements: 45 · 45-36/37-26
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): 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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.