nitrocyclohexane

• ChemBase ID: 128616
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: [O-][N+](=O)C1CCCCC1
• Canonical SMILES: [O-][N+](=O)C1CCCCC1
• InChI: InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: NJNQUTDUIPVROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrocyclohexane
• IUPAC Traditional name: cyclohexane, nitro-
• Synonyms: Nitrocyclohexane; Nitrocyclohexane; 硝基环己烷

Database IDs

• CAS Number: 1122-60-7
• EC Number: 214-354-0
• MDL Number: MFCD00003843
• PubChem SID: 162222923; 24897516
• PubChem CID: 14285
• Chemspider ID: 13647
• Wikipedia Title: Nitrocyclohexane

CALCULATED PROPERTIES

• Acid pKa: 9.917636
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8187885
• LogD (pH = 7.4): 1.8174891
• Log P: 1.8188052
• Molar Refractivity: 33.6018 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34 °C(lit.); -34°C
• Boiling Point: 205.5-206 °C/768 mmHg(lit.); 205.8°C
• Flash Point: 165.2 °F; 74 °C
• Density: 1.061 g/cm^3; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)
• Vapor Pressure: 768 mmHg ( 205 °C)
• Vapor Density: 4.46 (vs air)

Safety Information

• RTECS: GV6600000
• European Hazard Symbols: Toxic (T)
• UN Number: 3382
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3382 6.1/PG 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - N16606

Packaging
5 g in glass bottle