6-Bromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine - ≥95% , CAS No.887267-84-7

CAS: 887267-84-7 Cat. No.: A187780 Molecular Weight: 252.01

GRADE & PURITY ≥95%

Synonyms

887267-84-7|6-Bromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine|5-Amino-6-bromo-2,2-difluorobenzodioxole|6-Bromo-2,2-difluoro-1,3-benzodioxol-5-amine|5-AMINO-6-BROMO-2,2-DIFLOUOROBENZODIOXOLE|SCHEMBL3342338|DTXSID10654235|ZKILVLUCVYGVMI-UHFFFAOYSA-N|MFCD04972

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

887267-84-7 | 6-Bromo-2, 2-difluorobenzo[d][1, 3]dioxol-5-amine | 5-Amino-6-bromo-2, 2-difluorobenzodioxole | 6-Bromo-2, 2-difluoro-1, 3-benzodioxol-5-amine | 5-AMINO-6-BROMO-2, 2-DIFLOUOROBENZODIOXOLE | SCHEMBL3342338 | DTXSID10654235 | ZKILVLUCVYGVMI-UHFFFAOYSA-N | MFCD04972

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

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: 504770158
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770158
• Canonical Smiles: C1=C(C(=CC2=C1OC(O2)(F)F)Br)N
• IUPAC Name: 6-bromo-2,2-difluoro-1,3-benzodioxol-5-amine
• InChIKey: ZKILVLUCVYGVMI-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF2NO2/c8-3-1-5-6(2-4(3)11)13-7(9,10)12-5/h1-2H,11H2
• Isomeric SMILES: C1=C(C(=CC2=C1OC(O2)(F)F)Br)N
• Molecular Weight: 252.01
• Reaxy-Rn: 31407530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31407530&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: 2-bromoanilines Aryl bromides Oxacyclic compounds Primary amines Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 2-bromoaniline - Aryl bromide - Aryl halide - Benzenoid - Oxacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Hydrocarbon derivative - 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 sensitiv
• Molecular Weight: 252.010 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 250.939 Da
• Monoisotopic Mass: 250.939 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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