isocyanatocyclooctane

• ChemBase ID: 134554
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C1CCCC(CCC1)N=C=O
• Canonical SMILES: O=C=NC1CCCCCCC1
• InChI: InChI=1S/C9H15NO/c11-8-10-9-6-4-2-1-3-5-7-9/h9H,1-7H2
• InChIKey: QYKPRMWZTPVYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclooctane
• IUPAC Traditional name: isocyanatocyclooctane
• Synonyms: Cyclooctyl isocyanate; 异氰酸环辛酯

Database IDs

• CAS Number: 4747-70-0
• MDL Number: MFCD03701630
• PubChem SID: 162228830; 24874772
• PubChem CID: 12393370

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6457884
• LogD (pH = 7.4): 2.6457884
• Log P: 2.6457884
• Molar Refractivity: 43.5544 cm^3
• Polarizability: 17.069452 Å^3
• Polar Surface Area: 29.43 Å^2

PROPERTIES

Physical Property

• Boiling Point: 217-218 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.993 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4760(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + 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 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: C8H15NCO