1-isocyanopentane

• ChemBase ID: 149404
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: CCCCC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCCCC
• InChI: InChI=1S/C6H11N/c1-3-4-5-6-7-2/h3-6H2,1H3
• InChIKey: QVUBMHTYZLUXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanopentane
• IUPAC Traditional name: 1-isocyanopentane
• Synonyms: 1-Pentyl isocyanide; 1-异氰化戊基

Database IDs

• CAS Number: 18971-59-0
• MDL Number: MFCD02664565
• PubChem SID: 162243569; 24878143
• PubChem CID: 2756567

CALCULATED PROPERTIES

• Acid pKa: 16.216387
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.18994132
• LogD (pH = 7.4): -0.18994132
• Log P: -0.18994132
• Molar Refractivity: 39.9862 cm^3
• Polarizability: 12.126437 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 26.6 °F; -3 °C
• Density: 0.772 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4064(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: 16-36/37/39-45
• 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(CH2)4NC

DETAILS

Sigma Aldrich - 536202

Packaging
1 g in glass bottle