1-isocyanatoundecane

• ChemBase ID: 148027
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: CCCCCCCCCCCN=C=O
• Canonical SMILES: CCCCCCCCCCCN=C=O
• InChI: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h2-11H2,1H3
• InChIKey: JXAYHHMVMJVFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatoundecane
• IUPAC Traditional name: 1-isocyanatoundecane
• Synonyms: Undecyl isocyanate; 异氰酸十一酯

Database IDs

• CAS Number: 2411-58-7
• MDL Number: MFCD00077428
• PubChem SID: 24871512; 162242207
• PubChem CID: 350245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.39326
• LogD (pH = 7.4): 4.39326
• Log P: 4.39326
• Molar Refractivity: 59.4188 cm^3
• Polarizability: 23.325706 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.868 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(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: 98%
• Linear Formula: CH3(CH2)10NCO

DETAILS

Sigma Aldrich - 478466

Packaging
2 g in glass bottle