1,4-diisocyanatobutane

• ChemBase ID: 141547
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C(CCN=C=O)CN=C=O
• Canonical SMILES: O=C=NCCCCN=C=O
• InChI: InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
• InChIKey: OVBFMUAFNIIQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisocyanatobutane
• IUPAC Traditional name: 1,4-diisocyanatobutane
• Synonyms: Tetramethylene diisocyanate; 1,4-Diisocyanatobutane; 异环己酰亚胺; 1,4-二异氰酸根丁烷

Database IDs

• CAS Number: 4538-37-8
• MDL Number: MFCD00075559
• Beilstein Number: 1756894
• PubChem SID: 162235781; 24863093
• PubChem CID: 350453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3205584
• LogD (pH = 7.4): 0.3205584
• Log P: 0.3205584
• Molar Refractivity: 34.2174 cm^3
• Polarizability: 12.869454 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104 °C/14 mmHg(lit.)
• Flash Point: 106 °C; 222.8 °F
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97.0%
• Grade: technical
• Linear Formula: OCN(CH2)4NCO

DETAILS

Sigma Aldrich - 371130

Packaging
1, 5 g in glass bottle