5-Bromoisoindoline - ≥95% , CAS No.127168-84-7

CAS: 127168-84-7 Cat. No.: B480318 Formula: C₈H₈BrN Peso molecolare: 198.06 Numero EC: 801-246-9

GRADE & PURITY ≥95%

Synonyms

AB3161 | 1H-ISOINDOLE, 5-BROMO-2,3-DIHYDRO- | 5-Bromoisoindoline | AKOS006282144 | W-205265 | 5-?Bromo-?2,?3-?dihydro-?1H-?isoindole | 5-Bromo-2,3-dihydro-1H-isoindole | 5Bromo-2,3-dihydro-1H-isoindole | 5- bromoisoindoline | MFCD08234718 | PB29483 | SY03

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinonimi

AB3161 | 1H-ISOINDOLE, 5-BROMO-2,3-DIHYDRO- | 5-Bromoisoindoline | AKOS006282144 | W-205265 | 5-?Bromo-?2,?3-?dihydro-?1H-?isoindole | 5-Bromo-2,3-dihydro-1H-isoindole | 5Bromo-2,3-dihydro-1H-isoindole | 5- bromoisoindoline | MFCD08234718 | PB29483 | SY03

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

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Purezza

≥95%

Nomi e identificatori

Pubchem Sid

508809772

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809772

Sorrisi canonici

C1C2=C(CN1)C=C(C=C2)Br

IUPAC Name

5-bromo-2,3-dihydro-1H-isoindole

InChIKey

KJCXRORGYAHAAH-UHFFFAOYSA-N

INCHI

1S/C8H8BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2

Isomeri SMILES

C1C2=C(CN1)C=C(C=C2)Br

Peso molecolare

198.06

Reaxy-Rn

8830836

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8830836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Aralkylamines Benzenoids Aryl bromides Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 198.060 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 196.984 Da
• Monoisotopic Mass: 196.984 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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