2-Nitrocyclohexanone

HCID 521241

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4883-67-4
Standard SMILES: O=C1CCCCC1[N+](=O)[O-]
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
Molecular formula: C6H9NO3
Average molar mass: 143.14 g/mol
Monoisotopic mass: 143.05824315

Names & identifiers

Preferred name: 2-Nitrocyclohexanone
IUPAC: 2-nitrocyclohexan-1-one
English name: 2-Nitrocyclohexanone
Molecular formula: C6H9NO3
Molecular weight: 143.14

Names & synonyms

2-NitrocyclohexanoneDTXSID50334589RefChem:477201DTXCID602856794883-67-42-nitrocyclohexan-1-oneCyclohexanone, 2-nitro-.alpha.-NitrocyclohexanoneMFCD00001627nitrocyclohexanone2-nitro-cyclohexan-1-one2-Nitrocyclohexanone, 99%

Show more names

alpha-Nitrocyclohexanone2-Nitrocyclohexanone 99%Cyclohexanone, 2-nitro- (6CI, 7CI, 8CI, 9CI)

SCHEMBL2159399EAA88367AKOS005137917AT32660BS-22944CS-0214598EN300-182603F639512

Database identifiers

CAS: 4883-67-4
PubChem CID: 521241
DTXSID: DTXSID50334589
EC Number: 628-275-8
Nikkaji: J308.117F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 39 · 39-43 °C (lit.)
Boiling point: 84 · 84-86 °C(Press: 0.4 Torr)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
pka: 5.84 · 5.84±0.20(Predicted)
form: solid
InChI: InChI=1S/C6H9NO3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
SMILES: C1(=O)CCCCC1[N+]([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2914790090
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P305+P351+P338-P337+P313

Chemistry & industry

Applications

UsesThe tautomerization rates of 2-nitrocyclohexanone (2-NCH) has been studied spectrophotometrically in several organic aprotic solvents and their binary mixtures.

General DescriptionThe tautomerization rates of 2-nitrocyclohexanone (2-NCH) has been studied spectrophotometrically in several organic aprotic solvents and their binary mixtures.