isocyanatocyclododecane

• ChemBase ID: 152929
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: C1CCCCCC(CCCCC1)N=C=O
• Canonical SMILES: O=C=NC1CCCCCCCCCCC1
• InChI: InChI=1S/C13H23NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
• InChIKey: GTFYIRDGTIUCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclododecane
• IUPAC Traditional name: isocyanatocyclododecane
• Synonyms: Cyclododecyl isocyanate; 环十二烷基异氰酸酯

Database IDs

• CAS Number: 480439-08-5
• MDL Number: MFCD04039915
• PubChem SID: 24874773; 162247071
• PubChem CID: 4178496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.424063
• LogD (pH = 7.4): 4.424063
• Log P: 4.424063
• Molar Refractivity: 61.9584 cm^3
• Polarizability: 24.43716 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-269 °C(lit.)
• Density: 0.960 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4860(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: 26-36/37
• 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: C12H23NCO

DETAILS

Sigma Aldrich - 571989

Packaging
1 g in glass bottle