3,4-Methylenedioxyphenethyl isocyanate - ≥95% , CAS No.62334-09-2

CAS: 62334-09-2 Cat. No.: B301341 Molecular Weight: 191.18 EC Number: 689-563-7

GRADE & PURITY ≥95%

Synonyms

3,4-Methylenedioxyphenethyl isocyanate|62334-09-2|5-(2-isocyanatoethyl)-1,3-benzodioxole|5-(2-isocyanatoethyl)benzo[d][1,3]dioxole|5-(2-isocyanatoethyl)-2H-1,3-benzodioxole|SCHEMBL1856004|DTXSID90403081|PMNWWZBYKGUQPZ-UHFFFAOYSA-N|3 4-Methylenedioxyphenet

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 4-Methylenedioxyphenethyl isocyanate | 62334-09-2 | 5-(2-isocyanatoethyl)-1, 3-benzodioxole | 5-(2-isocyanatoethyl)benzo[d][1, 3]dioxole | 5-(2-isocyanatoethyl)-2H-1, 3-benzodioxole | SCHEMBL1856004 | DTXSID90403081 | PMNWWZBYKGUQPZ-UHFFFAOYSA-N | 3 4-Methylenedioxyphenet

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763014
• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)CCN=C=O
• IUPAC Name: 5-(2-isocyanatoethyl)-1,3-benzodioxole
• InChIKey: PMNWWZBYKGUQPZ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c12-6-11-4-3-8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)CCN=C=O
• WGK Germany: 3
• Molecular Weight: 191.18
• Reaxy-Rn: 5407825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5407825&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 286-287° C
• Molecular Weight: 191.180 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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