2-isocyanopropane

• ChemBase ID: 147865
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: CC(C)[N+]#[C-]
• Canonical SMILES: CC([N+]#[C-])C
• InChI: InChI=1S/C4H7N/c1-4(2)5-3/h4H,1-2H3
• InChIKey: MJZUMMKYWBNKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanopropane
• IUPAC Traditional name: 2-isocyanopropane
• Synonyms: Isopropyl isocyanide; 异丙基异腈

Database IDs

• CAS Number: 598-45-8
• MDL Number: MFCD00015503
• PubChem SID: 24879320; 162242047
• PubChem CID: 150783

CALCULATED PROPERTIES

• Acid pKa: 16.220829
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.185026
• LogD (pH = 7.4): -1.185026
• Log P: -1.185026
• Molar Refractivity: 30.679 cm^3
• Polarizability: 8.43335 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C(lit.)
• Flash Point: 20 °C; 68 °F
• Density: 0.733 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.371(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25
• Safety Statements: 16-23-26-33-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHNC

DETAILS

Sigma Aldrich - 553344

Packaging
500 mg in glass bottle