The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
3,4-(Methylenedioxy)phenyl isocyanate - ≧95%, high purity , CAS No.69922-28-7
Basic Description
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-di
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
3,4-(Methylenedioxy)phenyl isocyanate, an aryl isocyanate, is also known as 5-isocyanato-1,3-benzodioxole.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodioxoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzodioxoles
Alternative Parents
Benzenoids Isocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzodioxole - Benzenoid - Isocyanate - Acetal - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504763267
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763267
IUPAC Name
5-isocyanato-1,3-benzodioxole
INCHI
InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
InChIKey
GTTXYMVUACJZRG-UHFFFAOYSA-N
Smiles
C1OC2=C(O1)C=C(C=C2)N=C=O
Isomeric SMILES
C1OC2=C(O1)C=C(C=C2)N=C=O
Molecular Weight
163.13
Reaxy-Rn
2838337
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2838337&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Melt Point(°C)
48-51 °C
Molecular Weight
163.130 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
163.027 Da
Monoisotopic Mass
163.027 Da
Topological Polar Surface Area
47.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
212.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
B2321584