1-isocyanatononane

• ChemBase ID: 139360
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: CCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCN=C=O
• InChI: InChI=1S/C10H19NO/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3
• InChIKey: DLGUAUVHTOCKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatononane
• IUPAC Traditional name: 1-isocyanatononane
• Synonyms: Nonyl isocyanate; 壬基异氰酸酯

Database IDs

• CAS Number: 4184-73-0
• MDL Number: MFCD03701628
• PubChem SID: 24874769; 162233608
• PubChem CID: 11275250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5041227
• LogD (pH = 7.4): 3.5041227
• Log P: 3.5041227
• Molar Refractivity: 50.2168 cm^3
• Polarizability: 19.639118 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222-223 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.870 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4350(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
• 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

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)8NCO

DETAILS

Sigma Aldrich - 571946

Packaging
1 g in glass bottle