1,8-diisocyanatooctane

• ChemBase ID: 146948
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: C(CCCCN=C=O)CCCN=C=O
• Canonical SMILES: O=C=NCCCCCCCCN=C=O
• InChI: InChI=1S/C10H16N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1-8H2
• InChIKey: QUPKOUOXSNGVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diisocyanatooctane
• IUPAC Traditional name: 1,8-diisocyanatooctane
• Synonyms: Octamethylene diisocyanate; 1,8-Diisocyanatooctane; 1,8-Diisocyanatooctane; Octamethylene diisocyanate; 1,8-二异氰基辛烷

Database IDs

• CAS Number: 10124-86-4
• MDL Number: MFCD00216582
• Beilstein Number: 1772257
• PubChem SID: 162241140; 24866754
• PubChem CID: 2733321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.098833
• LogD (pH = 7.4): 2.098833
• Log P: 2.098833
• Molar Refractivity: 52.6214 cm^3
• Polarizability: 20.16762 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156 °C/15 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455; n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: OCN(CH2)8NCO

DETAILS

Sigma Aldrich - 427373

Packaging
5 g in glass bottle