1,12-diisocyanatododecane

• ChemBase ID: 146991
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: C(CCCCCCN=C=O)CCCCCN=C=O
• Canonical SMILES: O=C=NCCCCCCCCCCCCN=C=O
• InChI: InChI=1S/C14H24N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h1-12H2
• InChIKey: GFNDFCFPJQPVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-diisocyanatododecane
• IUPAC Traditional name: 1,12-diisocyanatododecane
• Synonyms: 1,12-Diisocyanatododecane; 1,12-二异氰酸根十三烷

Database IDs

• CAS Number: 13879-35-1
• MDL Number: MFCD00037051
• PubChem SID: 162241183; 24860991
• PubChem CID: 2733322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8771076
• LogD (pH = 7.4): 3.8771076
• Log P: 3.8771076
• Molar Refractivity: 71.0254 cm^3
• Polarizability: 27.507526 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 97%
• Linear Formula: OCN(CH2)12NCO

DETAILS

Sigma Aldrich - 341762

Packaging
1, 5 g in glass bottle