1-isocyanobutane

• ChemBase ID: 1596
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: CCCC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCCC
• InChI: InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
• InChIKey: FSBLVBBRXSCOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanobutane
• IUPAC Traditional name: N-butyl isocyanide
• Synonyms: Butyl isocyanide; N-Butyl Isocyanide; 异腈基正丁烷

Database IDs

• CAS Number: 2769-64-4
• EC Number: 220-458-7
• MDL Number: MFCD00000008
• PubChem SID: 24848097; 46509064; 160965053
• PubChem CID: 76008

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.216387
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.63451
• LogD (pH = 7.4): -0.63451
• Log P: -0.63451
• Molar Refractivity: 35.3852 cm^3
• Polarizability: 10.279807 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -2.44
• Solubility (Water): 5.00e-01 g/l

PROPERTIES

Physical Property

• Flash Point: 21 °C; 69.8 °F
• Density: 0.795 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.396(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-37
• Safety Statements: 7-16-23-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H332
• GHS Precautionary statements: P210-P280
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3NC

DETAILS

DrugBank - DB01826

Drug information: experimental

Sigma Aldrich - 133280

Other Notes
May form haziness and/or precipitate with no loss in purity.
Packaging
1, 5 g in ampule