1-isocyanatooctane

• ChemBase ID: 110987
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCN=C=O
• InChI: InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
• InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatooctane
• IUPAC Traditional name: 1-isocyanatooctane
• Synonyms: 1-Octyl isocyanate; OCTYL ISOCYANATE; Octyl isocyanate; 1-异氰酸辛酯; 辛基异氰酸酯

Database IDs

• CAS Number: 3158-26-7
• EC Number: 221-598-1; 221-598-7
• MDL Number: MFCD00013887
• PubChem SID: 162096526; 24859810
• PubChem CID: 76616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.059554
• LogD (pH = 7.4): 3.059554
• Log P: 3.059554
• Molar Refractivity: 45.6158 cm^3
• Polarizability: 17.796871 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-204 °C(lit.); 200-204°C
• Flash Point: 159.8 °F; 71 °C; 71°C(159°F)
• Density: 0.88 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.4320; n20/D 1.432(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/22-36/37/38-42; 22-36/37/38-42; R:22
• Safety Statements: 23-26-36-45; 9-22-26-36/37-45; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A; P261-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: CH3(CH2)7NCO

DETAILS

MP Biomedicals - 05217332

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 329746

Packaging
5, 25 g in glass bottle