1-isocyanatotetradecane

• ChemBase ID: 87527
• Molecular Formular: C15H29NO
• Molecular Mass: 239.39686
• Monoisotopic Mass: 239.22491455
• SMILES: N(=C=O)CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3
• InChIKey: CSMJMAQKBKGDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatotetradecane
• IUPAC Traditional name: 1-isocyanatotetradecane
• Synonyms: Tetradecyl isocyanate 98%; Tetradecyl isocyanate; 异氰酸十四酯

Database IDs

• CAS Number: 4877-14-9
• MDL Number: MFCD00274352
• PubChem SID: 24871893; 162074567
• PubChem CID: 3485710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.726966
• LogD (pH = 7.4): 5.726966
• Log P: 5.726966
• Molar Refractivity: 73.2218 cm^3
• Polarizability: 28.858944 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 165-170 °C/1.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.869 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(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: 23-26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)13NCO

DETAILS

Sigma Aldrich - 483443

Packaging
10 g in glass bottle