2-nitropropane

• ChemBase ID: 108540
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: CC(C)[N+](=O)[O-]
• Canonical SMILES: CC([N+](=O)[O-])C
• InChI: InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
• InChIKey: FGLBSLMDCBOPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropropane
• IUPAC Traditional name: β-nitropropane; isonitropropane
• Synonyms: 2-Nitropropane; 2-nitropropane; ISOPROPYL NITRATE; 2-硝基丙烷

Database IDs

• CAS Number: 1712-64-7; 79-46-9
• EC Number: 201-209-1
• MDL Number: MFCD00007397
• Beilstein Number: 1740684
• PubChem SID: 24886610; 162094634; 24847954
• PubChem CID: 398
• Chemspider ID: 387
• Wikipedia Title: 2-Nitropropane

CALCULATED PROPERTIES

• Acid pKa: 9.034462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79279083
• LogD (pH = 7.4): 0.78296113
• Log P: 0.7929176
• Molar Refractivity: 21.755 cm^3
• Polarizability: 8.233633 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 17 g/L in water
• Apperance: Colorless liquid
• Melting Point: -93 °C(lit.); -93°C
• Boiling Point: 120 °C(lit.); 120°C
• Flash Point: 26 °C; 78.8 °F
• Auto Ignition Point: 802 °F
• Density: 0.99 g/cm^3; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.394; n20/D 1.394(lit.)
• Vapor Pressure: ~13 mmHg ( 20 °C)
• Vapor Density: ~3 (vs air)

Safety Information

• RTECS: TZ5250000
• European Hazard Symbols: Toxic (T)
• UN Number: 2608
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 45-10-20/22; 45-10-20/22-52/53-68
• Safety Statements: 53-36/37-45-61; 53-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H331-H341-H350-H412; H226-H302-H332-H350
• GHS Precautionary statements: P201-P261-P273-P281-P311; P201-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2608 3/PG 3

Product Information

• Purity: ≥96%; ≥96.0% (GC)
• Grade: purum
• Linear Formula: CH3CH(NO2)CH3

DETAILS

MP Biomedicals - 05207749

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130265

Packaging
5, 100, 500 mL in glass bottle