5-Isocyanato-1,3-benzodioxole

Base Information

• Chemical Name: 5-Isocyanato-1,3-benzodioxole
• CAS No.: 69922-28-7
• Molecular Formula: C8H5 N O3
• Molecular Weight: 163.133
• Hs Code.: 2932999099
• European Community (EC) Number: 626-715-3
• DSSTox Substance ID: DTXSID10411209
• Nikkaji Number: J1.169.862J
• Mol file: 69922-28-7.mol

Synonyms:5-isocyanato-1,3-benzodioxole;69922-28-7;3,4-(Methylenedioxy)phenyl isocyanate;5-isocyanatobenzo[d][1,3]dioxole;5-isocyanato-2H-1,3-benzodioxole;MFCD01863692;1,3-Benzodioxole, 5-isocyanato-;1,3-Benzodioxol-5-yl isocyanate;SCHEMBL140824;5-isocyanato-1,3-dioxaindane;5-isocyanato-benzo[1,3]dioxole;DTXSID10411209;3,4-methylenedioxyphenylisocyanate;GTTXYMVUACJZRG-UHFFFAOYSA-N;3,4-methylenedioxyphenyl isocyanate;3,4-(methylenedioxy)phenylisocyanate;3,4-methylenedioxy-phenyl isocyanate;3,4-(methylendioxy)phenyl-isocyanate;3,4-(methylenedioxy)phenyl-isocyanate;AKOS000183843;1,3-Benzodioxole,5-isocyanato-(9CI);AS-40373;3,4-(Methylenedioxy)phenyl isocyanate, 98%;FT-0678565;EN300-108964;F2190-0552;Z316172548

Chemical Property of 5-Isocyanato-1,3-benzodioxole

Chemical Property:

• Vapor Pressure: 0.0091mmHg at 25°C
• Melting Point: 48-51 °C(lit.)
• Boiling Point: 265.6 °C at 760 mmHg
• Flash Point: 110 ºC
• PSA: 47.89000
• Density: 1.36 g/cm³
• LogP: 1.38260
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 163.026943022
• Heavy Atom Count: 12
• Complexity: 212

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,4-(Methylenedioxy)phenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)N=C=O

Technology Process of 5-Isocyanato-1,3-benzodioxole

There total 12 articles about 5-Isocyanato-1,3-benzodioxole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 60.0%

benzo[d][1,3]dioxole-5-carbonyl azide (54022-34-3) → 5-isocyanato-1,3-benzodioxole (69922-28-7)

Guidance literature:

In toluene; for 0.666667h; Heating;

Reference yield: 47.0%

bis(trichloromethyl) carbonate (32315-10-9) + benzo[1,3]dioxolo-5-ylamine (14268-66-7) → 5-isocyanato-1,3-benzodioxole (69922-28-7)

Guidance literature:

In benzene; for 3h; Heating;

Reference yield:

phosgene (75-44-5) + benzo[1,3]dioxolo-5-ylamine (14268-66-7) → 5-isocyanato-1,3-benzodioxole (69922-28-7)

Guidance literature:

DOI:10.1016/S0223-5234(99)80009-9

upstream raw materials:

benzo[d][1,3]dioxole-5-carbonyl azide

bis(trichloromethyl) carbonate

benzo[1,3]dioxolo-5-ylamine

phosgene

Downstream raw materials:

N-methyl-3,4-(methylenedioxy)aniline

1-(benzo[d][1,3]dioxol-5-yl)-3-(3-(3-morpholinopropoxy)phenyl)urea

1-benzo[1,3]dioxol-5-yl-3-[3-fluoro-4-(1H-imidazol-1-yl)phenyl]urea

N-(benzo[d][1,3]dioxol-5-yl)morpholine-4-carboxamide

Refernces

• 1、 Dube, Pascal,Fine Nathel, Noah F.,Vetelino, Michael,Couturier, Michel,Aboussafy, Claude Larrivee,Pichette, Simon,Jorgensen, Matthew L.,Hardink, Mark. "Carbonyldiimidazole-mediated lossen rearrangement". supporting information; experimental part. p. 5622 - 5625. Retrieved 2010/03/02.
• 2、 -. "Carbamate compositions and methods fo rmodulating the activity of the CHK1 enzyme". Page/Page column 19; 28-29. . Retrieved 2008/06/13.