4-Amino-1,3-benzodioxole - ≥98% , CAS No.1668-84-4

CAS: 1668-84-4 Cat. No.: B191410 Molecular Weight: 137.14 EC Number: 811-716-5

GRADE & PURITY ≥98%

Synonyms

1,3-dioxaindan-4-amine | DTXSID40437957 | EN300-105065 | KQMXPHISFRKBJP-UHFFFAOYSA-N | A810786 | benzo[1,3]dioxol-4-ylamine | 4-amino-1,3-benzodioxole | 2,3-Methylenedioxyaniline; 4-Amino-1,3-benzodioxole | 2-Pyrimidinamine, 4-ethyl- | 1,3-BENZODIOXOL-4-A

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-dioxaindan-4-amine | DTXSID40437957 | EN300-105065 | KQMXPHISFRKBJP-UHFFFAOYSA-N | A810786 | benzo[1, 3]dioxol-4-ylamine | 4-amino-1, 3-benzodioxole | 2, 3-Methylenedioxyaniline; 4-Amino-1, 3-benzodioxole | 2-Pyrimidinamine, 4-ethyl- | 1, 3-BENZODIOXOL-4-A

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1OC2=CC=CC(=C2O1)N
• IUPAC Name: 1,3-benzodioxol-4-amine
• InChIKey: KQMXPHISFRKBJP-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4,8H2
• Isomeric SMILES: C1OC2=CC=CC(=C2O1)N
• Molecular Weight: 137.14
• Reaxy-Rn: 118575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118575&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: Primary aromatic amines Benzenoids Oxacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Primary aromatic amine - Oxacycle - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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

• Sensitivity: light sensitive
• Molecular Weight: 137.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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