2-methyl-2-nitropropane

• ChemBase ID: 150117
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CC(C)(C)[N+](=O)[O-]
• Canonical SMILES: CC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
• InChIKey: AIMREYQYBFBEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-nitropropane
• IUPAC Traditional name: 2-methyl-2-nitropropane
• Synonyms: 2-Methyl-2-nitropropane; tert-Nitrobutane; 2-Methyl-2-nitropropane; 硝基叔丁烷 98+%; 2-甲基-2-硝基丙烷

Database IDs

• CAS Number: 594-70-7
• EC Number: 209-851-4
• MDL Number: MFCD00007393
• Beilstein Number: 1744184
• PubChem SID: 24851362; 162244279
• PubChem CID: 11672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0827943
• LogD (pH = 7.4): 1.0827943
• Log P: 1.0827943
• Molar Refractivity: 25.389 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31°C
• Boiling Point: 126-127 °C(lit.); 126-127°C
• Flash Point: 19 °C; 19°C(66°F); 66.2 °F
• Density: 0.95 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.400; n20/D 1.4(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1325
• German water hazard class: 3
• Hazard Class: 3; 4.1
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 98+%; 99%
• Linear Formula: (CH3)3CNO2

DETAILS

Sigma Aldrich - 189022

Packaging
5, 25 g in glass bottle