1-isocyanatohexadecane

• ChemBase ID: 147654
• Molecular Formular: C17H33NO
• Molecular Mass: 267.45002
• Monoisotopic Mass: 267.25621468
• SMILES: CCCCCCCCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
• InChIKey: GFLXBRUGMACJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatohexadecane
• IUPAC Traditional name: 1-isocyanatohexadecane
• Synonyms: Hexadecyl isocyanate; 十六烷基异氰酸酯

Database IDs

• CAS Number: 1943-84-6
• EC Number: 217-736-5
• MDL Number: MFCD00037048
• PubChem SID: 24868179; 162241841
• PubChem CID: 74751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6161036
• LogD (pH = 7.4): 6.6161036
• Log P: 6.6161036
• Molar Refractivity: 82.4238 cm^3
• Polarizability: 32.54917 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 186-188 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(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
• Safety Statements: 23-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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)15NCO

DETAILS

Sigma Aldrich - 445401

Packaging
5 g in glass bottle