1-isocyanatobutane

• ChemBase ID: 123301
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C(=NCCCC)=O
• Canonical SMILES: CCCCN=C=O
• InChI: InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
• InChIKey: HNHVTXYLRVGMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatobutane
• IUPAC Traditional name: butyl isocyanate
• Synonyms: Butyl isocyanate; 1-isocyanatobutane; 异氰酸丁酯

Database IDs

• CAS Number: 111-36-4
• EC Number: 203-862-8
• MDL Number: MFCD00002046
• Beilstein Number: 773917
• PubChem SID: 24892145; 162217654; 24851974
• PubChem CID: 8110

CALCULATED PROPERTIES

• Molar Refractivity: 27.2118 cm^3
• Polarizability: 10.442083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2812794
• LogD (pH = 7.4): 1.2812794
• Log P: 1.2812794

PROPERTIES

Physical Property

• Boiling Point: 115 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.); n20/D 1.41
• Vapor Pressure: 10.6 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)

Safety Information

• RTECS: NQ8250000
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2485
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-21/22-26-34-37-42/43
• Safety Statements: 23-26-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H311-H314-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 2485 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Contains: 0.2% acetyl chloride as stabilizer
• Linear Formula: CH3(CH2)3NCO

DETAILS

Sigma Aldrich - B95736

Packaging
5, 25 mL in glass bottle