1-Nitrocyclohexene

HCID 75713CAS 2562-37-0

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Basic information

Standard SMILES: O=[N+]([O-])C1=CCCCC1
InChIKey: DJBRXNRKYAWTBL-UHFFFAOYSA-N
Molecular formula: [C6H9-NO2]
Average molar mass: 127.14 g/mol
Monoisotopic mass: 127.06332853

Overview

1-nitrocyclohexene is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a carbocyclic compound and a C-nitro compound.

Names & identifiers

Preferred name: 1-Nitrocyclohexene
IUPAC: 1-nitrocyclohexene
English name: 1-NITRO-1-CYCLOHEXENE
Molecular formula: C6H9NO2
Molecular weight: 127.14

Names & synonyms

1-Nitrocyclohexene1-Nitro-1-cyclohexene1-Nitrocyclohex-1-eneH6PSH8C6BMEINECS 219-883-0CHEBI:73802DTXSID40180294RefChem:76588DTXCID50102785219-883-0DJBRXNRKYAWTBL-UHFFFAOYSA-NInChI=1/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H

Show more names

Nitrocyclohexene1-Nitro-1-cyclohexene 99%1-NITRO-1-CYCLOHEXENE ISO 9001：2015 REACHNitrocyclohexene, 1-: (1-Nitrocyclohex-1-ene)

2562-37-01-nitro-cyclohexeneCyclohexene, 1-nitro-MFCD00001540UNII-H6PSH8C6BMSCHEMBL458470SCHEMBL67374881-Nitro-1-cyclohexene, 99%

Database identifiers

CAS: 2562-37-0
PubChem CID: 75713
DTXSID: DTXSID40180294
ChEBI: CHEBI:73802
UNII: H6PSH8C6BM
EC Number: 219-883-0
Nikkaji: J192.062F、J3.558.640G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

SpringerMaterials PropertiesCoriolis coupling

Physicochemical properties

Boiling point: 66 · 66-68 °C/1.5 mmHg(lit.)
Density: 1.127 g/mL · 1.127 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.505(lit.)
Flash point: 79 °C · 79 °C
storage temp.: 2 · 2-8°C
form: liquid
InChI: 1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKey: DJBRXNRKYAWTBL-UHFFFAOYSA-N
SMILES: [O-][N+](=O)C1=CCCCC1
FDA UNII: 6 PSH8C6BM · H6PSH8C6BM
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 2904200090 · 2904200090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2A (100%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Safety data

wgk: 3
ridadr: 2810
hs_code: 2904200090
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
hazard_class: 6.1(b)
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313

Chemistry & industry

Applications

Uses1-Nitro-1-cyclohexene was used in the preparation of substituted anilines via chemoselective hydrogenation catalyzed by supported gold nanoparticles (Au/TiO2 and Au/Fe2O3).

General DescriptionChemoselective hydrogenation of 1-nitro-1-cyclohexene catalyzed by gold nanoparticles supported on TiO2 or Fe2O3 has been reported.