1-nitrohexane

• ChemBase ID: 110796
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCCCCC[N+](=O)[O-]
• Canonical SMILES: CCCCCC[N+](=O)[O-]
• InChI: InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
• InChIKey: FEYJIFXFOHFGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrohexane
• IUPAC Traditional name: nitrohexane
• Synonyms: 1-Nitrohexane; 1-NITROHEXANE; 1-硝基己烷

Database IDs

• CAS Number: 646-14-0
• EC Number: 211-467-7
• MDL Number: MFCD00007411
• Beilstein Number: 1749466
• PubChem SID: 24886546; 24855709; 24886545; 162095911
• PubChem CID: 12589

CALCULATED PROPERTIES

• Acid pKa: 9.148592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2324736
• LogD (pH = 7.4): 2.2249002
• Log P: 2.232571
• Molar Refractivity: 35.6632 cm^3
• Polarizability: 13.704357 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 91-92 °C/24 mmHg(lit.); 91-92°C/24mm
• Flash Point: 163.4 °F; 73 °C
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.); n20/D 1.424

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99.7% (GC); 98%
• Grade: puriss. p.a.; purum; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5NO2

DETAILS

MP Biomedicals - 05216378

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259497

Packaging
1, 5 g in glass bottle