2-isocyanatobutane

• ChemBase ID: 148758
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CCC(C)N=C=O
• Canonical SMILES: CC(N=C=O)CC
• InChI: InChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
• InChIKey: DUUSMHZSZWMNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatobutane
• IUPAC Traditional name: 2-isocyanatobutane
• Synonyms: sec-Butyl isocyanate; 异氰酸仲丁酯

Database IDs

• CAS Number: 15585-98-5
• MDL Number: MFCD01863680
• PubChem SID: 162242933; 24873559
• PubChem CID: 550850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2532859
• LogD (pH = 7.4): 1.2532859
• Log P: 1.2532859
• Molar Refractivity: 27.0296 cm^3
• Polarizability: 10.442083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C(lit.)
• Flash Point: 3 °C; 37.4 °F
• Density: 0.864 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4(lit.)
• Vapor Pressure: 1.87 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 3383
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-14-22-26-34-37-42
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H317-H330-H334
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3383 6.1/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 98%
• Linear Formula: C2H5CH(CH3)NCO

DETAILS

Sigma Aldrich - 511773

Packaging
10 g in glass bottle