isocyanocyclohexane

• ChemBase ID: 150976
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: [C-]#[N+]C1CCCCC1
• Canonical SMILES: [C-]#[N+]C1CCCCC1
• InChI: InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
• InChIKey: XYZMOVWWVXBHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanocyclohexane
• IUPAC Traditional name: cyclohexyl isocyanide
• Synonyms: Isocyanocyclohexane; Cyclohexyl isocyanide; 异氰环己烷; 环己基异腈

Database IDs

• CAS Number: 931-53-3
• EC Number: 213-238-7
• MDL Number: MFCD00003839
• Beilstein Number: 3662332
• PubChem SID: 24848099; 24857713; 162245135
• PubChem CID: 79129

CALCULATED PROPERTIES

• Acid pKa: 16.160284
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.15913847
• LogD (pH = 7.4): -0.15913847
• Log P: -0.15913847
• Molar Refractivity: 42.5258 cm^3
• Polarizability: 13.232952 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 170.6 °F; 77 °C
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 24/25-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: 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 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H11NC

DETAILS

Sigma Aldrich - 133302

Packaging
1, 5 g in ampule

Sigma Aldrich - 29440

Other Notes
Review1