1,6-diisocyanohexane

• ChemBase ID: 131906
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: [C-]#[N+]CCCCCC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCCCCC[N+]#[C-]
• InChI: InChI=1S/C8H12N2/c1-9-7-5-3-4-6-8-10-2/h3-8H2
• InChIKey: WJCPMQQLTJQIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diisocyanohexane
• IUPAC Traditional name: 1,6-diisocyanohexane
• Synonyms: Hexamethylene diisocyanide; 1,6-Diisocyanohexane; 六亚甲基二异氰; 1,6-二异氰基己烷

Database IDs

• CAS Number: 929-57-7
• EC Number: 213-202-0
• MDL Number: MFCD00010188
• Beilstein Number: 3662465
• PubChem SID: 24863875; 162226183; 24867758; 24858503
• PubChem CID: 3391105

CALCULATED PROPERTIES

• Acid pKa: 15.915356
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.6218832
• LogD (pH = 7.4): -2.6218832
• Log P: -2.6218832
• Molar Refractivity: 59.7662 cm^3
• Polarizability: 16.1285 Å^3
• Polar Surface Area: 8.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-23 °C(lit.)
• Boiling Point: 101-103 °C/0.5 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443; n20/D 1.443(lit.)

Safety Information

• RTECS: MO1530000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24-36
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H319-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CNCH2CH2CH2CH2CH2CH2NC

DETAILS

Sigma Aldrich - 306819

Packaging
5 mL in glass bottle

Sigma Aldrich - 38220

Other Notes
Reagent for the covalent fixation of biologically active molecules onto synthetic materials like polyamides (e.g. Nylon), polyesters, polyalcohols, polysaccharides and polyacrylamides1,2,3,4