propan-2-yl nitrate

• ChemBase ID: 127912
• Molecular Formular: C3H7NO3
• Molecular Mass: 105.09258
• Monoisotopic Mass: 105.04259309
• SMILES: CC(C)O[N+](=O)[O-]
• Canonical SMILES: CC(O[N+](=O)[O-])C
• InChI: InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
• InChIKey: GAPFWGOSHOCNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl nitrate
• IUPAC Traditional name: isopropyl nitrate
• Synonyms: Isonite; Isopropyl nitrate; Isopropyl nitrate; 硝酸异丙酯

Database IDs

• CAS Number: 1712-64-7
• EC Number: 216-983-6
• MDL Number: MFCD00007041
• Beilstein Number: 1701405
• PubChem SID: 162222229; 24881628; 24854522
• PubChem CID: 15575
• CHEMBL: 401410
• Chemspider ID: 14818
• Wikipedia Title: Isopropyl_nitrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95332056
• LogD (pH = 7.4): 0.95332056
• Log P: 0.95332056
• Molar Refractivity: 23.1185 cm^3
• Polarizability: 9.008064 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -82.5°C
• Boiling Point: 101.5°C; 101-102 °C(lit.)
• Flash Point: 12 °C; 22.2 °C; 53.6 °F
• Density: 1.036 g/cm^3, liquid; 1.040 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.391; n20/D 1.391(lit.)
• Viscosity: 0.66 cP at 20 °C

Safety Information

• RTECS: QU8930000
• European Hazard Symbols: Flammable (F); Oxidising (O); Harmful (Xn)
• UN Number: 1222
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 5-8-11-20
• Safety Statements: 7/9-16-17-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1222 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)2CHONO2

DETAILS

Sigma Aldrich - 241954

Packaging
100 g in glass bottle