1,6-diisocyanatohexane

• ChemBase ID: 106831
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: O=C=NCCCCCCN=C=O
• Canonical SMILES: O=C=NCCCCCCN=C=O
• InChI: InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
• InChIKey: RRAMGCGOFNQTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diisocyanatohexane
• IUPAC Traditional name: hexamethylene diisocyanate
• Synonyms: HEXAMETHYLENE DIISOCYANATE; 1,6-Diisocyanatohexane; Hexamethylene diisocyanate; Hexamethylene diisocyanate; 1,6-Diisocyanatohexane; HDI; 1,6-hexane diisocyanate; 1,6-己二异氰酸酯; 六亚甲基二异氰酸酯; 1,6-二异氰酸酯基己烷; 六亚甲基二异氰酸酯; 1,6-己二异氰酸酯

Database IDs

• CAS Number: 822-06-0
• EC Number: 212-485-8
• MDL Number: MFCD00002047
• Beilstein Number: 956709
• PubChem SID: 24874557; 24893386; 162087233; 24874558
• PubChem CID: 13192
• CHEBI ID: 53578
• Chemspider ID: 12637
• Wikipedia Title: Hexamethylene_diisocyanate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2096957
• LogD (pH = 7.4): 1.2096957
• Log P: 1.2096957
• Molar Refractivity: 43.4194 cm^3
• Polarizability: 16.510536 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid; Liquid, Packaged under argon
• Melting Point: -67 °C (206 K); -67°C; -67°C
• Boiling Point: 255 °C (528 K); 255 °C(lit.); 255°C; 82-85 °C/0.1 mmHg
• Flash Point: 130°C(266°F); 130–140 °C (Cleveland open cup); 135 °C; 275 °F
• Density: 1.04 g/mL at 25 °C(lit.); 1.047 g/cm^3, liquid; 1.047 g/mL at 20 °C; 1.047 g/mL at 20 °C(lit.); 1.05; 1.05 g/ml
• Refractive Index: 1.4520; n20/D 1.452(lit.); n20/D 1.453
• Vapor Pressure: 0.05 mmHg ( 25 °C)
• Viscosity: 3 cP at 25 °C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: MO1740000
• European Hazard Symbols: Toxic (T)
• UN Number: 2281; UN2281
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-36/37/38-42/43; R:23-36/37/38-42/43
• Safety Statements: 26-28-38-45; S:26-28-38-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H331-H334-H335; H331-H315-H319-H317-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2281 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 98%; 98+%
• Grade: puriss.; purum
• Impurities: ≤0.05% ash (as SO4)
• Linear Formula: OCN(CH2)6NCO

DETAILS

MP Biomedicals - 05201587

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 52649

Application
Bifunctional reagent

Sigma Aldrich - D124702

Packaging
100 g in glass bottle