1-isocyanatopropane

• ChemBase ID: 35908
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C(=NCCC)=O
• Canonical SMILES: CCCN=C=O
• InChI: InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
• InChIKey: OQURWGJAWSLGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatopropane
• IUPAC Traditional name: propane, 1-isocyanato-
• Synonyms: 1-Isocyanatopropane; Propyl isocyanate; 异氰酸丙酯

Database IDs

• CAS Number: 110-78-1
• EC Number: 203-803-6
• MDL Number: MFCD00002045
• Beilstein Number: 1098489
• PubChem SID: 160999215; 24898623
• PubChem CID: 61033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8367108
• LogD (pH = 7.4): 0.8367108
• Log P: 0.8367108
• Molar Refractivity: 22.6108 cm^3
• Polarizability: 8.610643 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C(lit.)
• Flash Point: 0 °C; 32 °F
• Density: 0.908 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.394(lit.)

Safety Information

• Storage Warning: TOXIC BY INHALATION, FLAMMABLE, STORED UNDER ARGON
• RTECS: NR0190000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2482
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-20/21/22-37/38-41-42/43
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332-H315-H317-H318-H334-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2482 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: CH3CH2CH2NCO

DETAILS

Sigma Aldrich - P53373

Packaging
25, 100 mL in Sure/Seal™
5 mL in glass bottle