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5-fluorobenzo[d][1,3]dioxol-4-amine - 97%, high purity , CAS No.492444-04-9
Basic Description
Synonyms
492444-04-9 | 5-FLUORO-1,3-BENZODIOXOL-4-AMINE | 5-Fluorobenzo[d][1,3]dioxol-4-amine | 5-fluoro-2H-1,3-benzodioxol-4-amine | SCHEMBL1172231 | DTXSID20591905 | HXEMSUWXUXWSHQ-UHFFFAOYSA-N | 5-fluoro-1,3-dioxaindan-4-amine | 6-fluoro-2,3-methylenedioxyaniline | AKOS006330775
Specifications & Purity
≥97%
Storage Temp
Desiccated
Shipped In
Normal
Taxonomic Classification
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 Aryl fluorides Oxacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzodioxole - Aryl fluoride - Aryl halide - Primary aromatic amine - Benzenoid - Acetal - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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.
Names and Identifiers
Pubchem Sid
488199579
IUPAC Name
5-fluoro-1,3-benzodioxol-4-amine
INCHI
InChI=1S/C7H6FNO2/c8-4-1-2-5-7(6(4)9)11-3-10-5/h1-2H,3,9H2
InChIKey
HXEMSUWXUXWSHQ-UHFFFAOYSA-N
Smiles
C1OC2=C(O1)C(=C(C=C2)F)N
Isomeric SMILES
C1OC2=C(O1)C(=C(C=C2)F)N
Molecular Weight
155.13
Reaxy-Rn
9619594
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9619594&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture Sensitive
Molecular Weight
155.130 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
155.038 Da
Monoisotopic Mass
155.038 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
155.000
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
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G2320751