ALLYL ISOCYANATE

• CAS: 1476-23-9
• Catalog Number: ACM1476239
• Category: Main Products
• Molecular Weight: 83.09
• Molecular Formula: C4H5NO
• Synonyms: 3-isocyanato-1-propen
• Boiling Point: 87-89 °C
• Density: 0.94 g/mL
• Appearance: Colorless liquid

Custom Q&A

What is the molecular formula of allyl isocyanate?

The molecular formula of allyl isocyanate is C4H5NO.

What is the molecular weight of allyl isocyanate?

The molecular weight of allyl isocyanate is 83.09 g/mol.

What is the IUPAC name of allyl isocyanate?

The IUPAC name of allyl isocyanate is 3-isocyanatoprop-1-ene.

What is the InChI key of allyl isocyanate?

The InChI key of allyl isocyanate is HXBPYFMVGFDZFT-UHFFFAOYSA-N.

How many hydrogen bond acceptor counts does allyl isocyanate have?

Allyl isocyanate has 2 hydrogen bond acceptor counts.

What is the topological polar surface area of allyl isocyanate?

The topological polar surface area of allyl isocyanate is 29.4 Å2.

What is the heavy atom count of allyl isocyanate?

The heavy atom count of allyl isocyanate is 6.

Does allyl isocyanate have any defined atom stereocenter count?

No, allyl isocyanate does not have any defined atom stereocenter count.

What is the formal charge of allyl isocyanate?

The formal charge of allyl isocyanate is 0.

Is the compound canonicalized for allyl isocyanate?

Yes, the compound is canonicalized for allyl isocyanate.

Synthetic Use

Upstream Synthesis Route 1

• 1025-15-6

• 1476-23-9

Reference: [1]Patent: US2580468,1949,

Downstream Synthesis Route 1

• 1476-23-9

• 1025-15-6

Reference: [1] Organic Letters, 2004, vol. 6, # 25, p. 4679 - 4681
[2] Catalysis Communications, 2010, vol. 12, # 3, p. 226 - 230
[3] Journal of Organic Chemistry, 1994, vol. 59, # 17, p. 4931 - 4938
[4] Chemistry - An Asian Journal, 2011, vol. 6, # 6, p. 1520 - 1524
[5] Tetrahedron, 2011, vol. 67, # 8, p. 1530 - 1535

Downstream Synthesis Route 2

• 1454-85-9
• 1476-23-9

• 102899-71-8

Reference: [1]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1959,vol. 317,p. 43,46

Downstream Synthesis Route 3

• 1476-23-9

• 1801-72-5

Reference: [1]Perveen, Shahnaz; Abdul Hai, Syed M.; Khan, Rashid A.; Khan, Khalid Mohammed; Afza, Nighat; Sarfaraz, Tahira B.
[Synthetic Communications, 2005, vol. 35, # 12, p. 1663 - 1674]

* For details of the synthesis route, please refer to the original source to ensure accuracy.