1-isocyanatododecane

• ChemBase ID: 147602
• Molecular Formular: C13H25NO
• Molecular Mass: 211.3437
• Monoisotopic Mass: 211.19361443
• SMILES: CCCCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
• InChIKey: YIDSTEJLDQMWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatododecane
• IUPAC Traditional name: 1-isocyanatododecane
• Synonyms: Dodecyl isocyanate; Lauryl isocyanate; 1-Dodecyl isocyanate; 十二烷基异氰酸酯; 1-异氰酸十二烷酯

Database IDs

• CAS Number: 4202-38-4
• EC Number: 224-111-0
• MDL Number: MFCD00041744
• Beilstein Number: 1774823
• PubChem SID: 162241789; 24864260
• PubChem CID: 77873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8378286
• LogD (pH = 7.4): 4.8378286
• Log P: 4.8378286
• Molar Refractivity: 64.0198 cm^3
• Polarizability: 25.169764 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-161 °C/21 mmHg(lit.); 157-161°C/21mm
• Flash Point: 113 °C; 134°C(273°F); 235.4 °F
• Density: 0.877; 0.877 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.441(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: 20/21/22-36/37/38-41; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: 98%; 99%
• Linear Formula: CH3(CH2)11NCO

DETAILS

Sigma Aldrich - 389064

Packaging
5 g in glass bottle
Application
Uses include the synthesis of carbodiimides from phosphinimines in preparing AZT analogues.1