3-isocyanatoprop-1-ene

• ChemBase ID: 34811
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: C(=NCC=C)=O
• Canonical SMILES: C=CCN=C=O
• InChI: InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
• InChIKey: HXBPYFMVGFDZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatoprop-1-ene
• IUPAC Traditional name: 1-propene, 3-isocyanato-
• Synonyms: 3-Isocyanatoprop-1-ene; Allyl isocyanate; 异氰酸烯丙酯

Database IDs

• CAS Number: 1476-23-9
• EC Number: 000-000-0
• MDL Number: MFCD00002044
• Beilstein Number: 506106
• PubChem SID: 24854606; 160998118
• PubChem CID: 15123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6886303
• LogD (pH = 7.4): 0.6886303
• Log P: 0.6886303
• Molar Refractivity: 22.5009 cm^3
• Polarizability: 8.36248 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89 °C(lit.); 87-89°C; 87-89°C
• Flash Point: 109.4 °F; 43 °C; 6°C(43°F)
• Density: 0.94 g/mL at 25 °C(lit.); 0.940
• Refractive Index: 1.4185; n20/D 1.417(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC, FLAMMABLE
• RTECS: NQ8175000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3080; UN2478
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2; II
• Risk Statements: 10-23/24/25-34-42/43; 11-23/25-34-42
• Safety Statements: 16-23-26-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H330-H334-H314-H318; H226-H301 + H311 + H331-H315-H317-H319-H334
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH2=CHCH2NCO

DETAILS

Sigma Aldrich - 243272

Application
Reacts with pyroglutamate in the presence of sodium hydride to form N-allylhydantoins.1
Packaging
5, 25 g in glass bottle