1-isocyanatodecane

• ChemBase ID: 144709
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: CCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCN=C=O
• InChI: InChI=1S/C11H21NO/c1-2-3-4-5-6-7-8-9-10-12-11-13/h2-10H2,1H3
• InChIKey: XFEWMFDVBLLXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatodecane
• IUPAC Traditional name: 1-isocyanatodecane
• Synonyms: Decyl isocyanate; 癸基异氰酸酯

Database IDs

• CAS Number: 1191-69-1
• MDL Number: MFCD03427173
• PubChem SID: 162238921; 24879538
• PubChem CID: 4420451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9486914
• LogD (pH = 7.4): 3.9486914
• Log P: 3.9486914
• Molar Refractivity: 54.8178 cm^3
• Polarizability: 21.482119 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-89 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.880 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4360(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)9NCO

DETAILS

Sigma Aldrich - 556270

Packaging
25 g in glass bottle