1-isocyanatooctadecane

• ChemBase ID: 110926
• Molecular Formular: C19H37NO
• Molecular Mass: 295.50318
• Monoisotopic Mass: 295.28751481
• SMILES: CCCCCCCCCCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
• InChIKey: QWDQYHPOSSHSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatooctadecane
• IUPAC Traditional name: octadecane, 1-isocyanato-
• Synonyms: Octadecyl isocyanate; n-OCTADECYL ISOCYANATE; 异氰酸十八酯

Database IDs

• CAS Number: 112-96-9
• EC Number: 204-019-7
• MDL Number: MFCD00002041
• PubChem SID: 24858430; 24897951; 162096053
• PubChem CID: 66988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.505241
• LogD (pH = 7.4): 7.505241
• Log P: 7.505241
• Molar Refractivity: 91.6258 cm^3
• Polarizability: 36.240143 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 15°C; 15-16 °C(lit.)
• Boiling Point: 172-173 °C/5 mmHg(lit.)
• Flash Point: 149 °C; 300.2 °F
• Density: 0.847 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Vapor Pressure: 1 mmHg ( 154 °C)

Safety Information

• RTECS: NR0140000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2206
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-43; R:36
• Safety Statements: 26-36/37-45; S:26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H315-H319-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Grade: technical grade
• Linear Formula: CH3(CH2)17NCO

DETAILS

MP Biomedicals - 05217021

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 305405

Packaging
5, 25 g in glass bottle

Sigma Aldrich - O1807

Packaging
100, 500 g in glass bottle