1-nitrobutane

• ChemBase ID: 108451
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CCCC[N+](=O)[O-]
• Canonical SMILES: CCCC[N+](=O)[O-]
• InChI: InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
• InChIKey: NALZTFARIYUCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrobutane
• IUPAC Traditional name: 1-nitrobutane
• Synonyms: 1-NITROBUTANE; 1-Nitrobutane; 1-硝基丁烷

Database IDs

• CAS Number: 627-05-4
• EC Number: 210-980-3
• MDL Number: MFCD00007409
• Beilstein Number: 1743017
• PubChem SID: 24855708; 24886528; 162094310
• PubChem CID: 12302

CALCULATED PROPERTIES

• Acid pKa: 9.186905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3433444
• LogD (pH = 7.4): 1.3364053
• Log P: 1.3434336
• Molar Refractivity: 26.4612 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -81 °C(lit.)
• Boiling Point: 152-153 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.410; n20/D 1.410(lit.)

Safety Information

• RTECS: EK5075000
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:10
• Safety Statements: S:16-29-36-45
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3NO2

DETAILS

Sigma Aldrich - 259489

Packaging
5 g in glass bottle