2-methylpropyl nitrite

• ChemBase ID: 89723
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: O(CC(C)C)N=O
• Canonical SMILES: CC(CON=O)C
• InChI: InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
• InChIKey: APNSGVMLAYLYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl nitrite
• IUPAC Traditional name: IBN; isobutyl nitrite
• Synonyms: Isobutyl nitrite; Isobutyl nitrite 95%; Isobutyl nitrite; Nitrous acid isobutyl ester; 亚硝酸异丁酯

Database IDs

• CAS Number: 542-56-3
• EC Number: 208-819-7
• MDL Number: MFCD00002056
• Beilstein Number: 1699518
• Merck Index: 145149
• PubChem SID: 162076582; 24859648
• PubChem CID: 10958
• CHEBI ID: 46643
• Chemspider ID: 10493
• Wikipedia Title: Isobutyl_nitrite

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7884015
• LogD (pH = 7.4): 1.7884015
• Log P: 1.7884015
• Molar Refractivity: 26.9482 cm^3
• Polarizability: 9.895207 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Boiling Point: 66-67 °C(lit.); 66-67°C; 66-67°C; 67°C
• Flash Point: -21 °C; -21°C; -21°C(-5°F); -5.8 °F
• Density: 0.87; 0.87 g/mL; 0.87 g/mL at 25 °C(lit.); 0.870
• Refractive Index: 1.373; 1.3730; n20/D 1.373(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant/Highly Flammable/Keep Cold/Air Sensitive/Light Sensitive
• RTECS: RA0805000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2351; UN2351
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 45-11-20/22-68
• Safety Statements: 53-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Highly flammable
• GHS Hazard statements: H225-H302-H332-H341-H350; H225-H350-H341-H302-H332
• GHS Precautionary statements: P201-P210-P281-P308 + P313; P210-P241-P261-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2351 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95%, stab. with potassium carbonate
• Linear Formula: (CH3)2CHCH2ONO

DETAILS

Sigma Aldrich - 327190

Packaging
100, 500 mL in glass bottle

REFERENCES

• Arylamines have been converted to aryl iodides by treatment with isobutyl nitrite in the presence of diiodomethane: J. Org. Chem., 55, 2543 (1990). See also Isopentyl nitrite, L13909, and tert-Butyl nitrite, L16135.