1-isocyanatopentadecane

• ChemBase ID: 134530
• Molecular Formular: C16H31NO
• Molecular Mass: 253.42344
• Monoisotopic Mass: 253.24056462
• SMILES: CCCCCCCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18/h2-15H2,1H3
• InChIKey: HULTVDSPXGVYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatopentadecane
• IUPAC Traditional name: 1-isocyanatopentadecane
• Synonyms: Pentadecyl isocyanate; 异氰酸十五酯

Database IDs

• CAS Number: 39633-51-7
• MDL Number: MFCD07369709
• PubChem SID: 24874775; 162228806
• PubChem CID: 14464675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.171535
• LogD (pH = 7.4): 6.171535
• Log P: 6.171535
• Molar Refractivity: 77.8228 cm^3
• Polarizability: 30.70395 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 320-324 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.852 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4470(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: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H31NO

DETAILS

Sigma Aldrich - 572004

Packaging
1 g in glass bottle