2-isocyanopentane

• ChemBase ID: 149244
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: CCCC(C)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(CCC)C
• InChI: InChI=1S/C6H11N/c1-4-5-6(2)7-3/h6H,4-5H2,1-2H3
• InChIKey: AMOPGKXKHYQXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanopentane
• IUPAC Traditional name: 2-isocyanopentane
• Synonyms: 2-Pentyl isocyanide; 异氰基-2-戊烷

Database IDs

• CAS Number: 355377-26-3
• MDL Number: MFCD02664562
• PubChem SID: 24878142; 162243412
• PubChem CID: 4084558

CALCULATED PROPERTIES

• Acid pKa: 16.184391
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.21793497
• LogD (pH = 7.4): -0.21793497
• Log P: -0.21793497
• Molar Refractivity: 39.804 cm^3
• Polarizability: 12.126437 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.783 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312
• 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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2CH(NC)CH3

DETAILS

Sigma Aldrich - 536199

Packaging
1, 5 g in glass bottle