7-Bromo-1,1,2-trimethyl-1h-benzo[e]indole - ≥95% , CAS No.879713-65-2

CAS: 879713-65-2 Cat. No.: B187574 Molecular Weight: 288.2 EC Number: 620-221-1

GRADE & PURITY ≥95%

Synonyms

C15H14BrN | DS-11780 | 6-Bromo-2,3,3-trimethyl-4,5-benzoindolenine | SY104991 | SCHEMBL650303 | AMY29037 | AKOS015920171 | MFCD09056715 | 7-BROMO-1,1,2-TRIMETHYLBENZO[E]INDOLE | 7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole | 7-bromo-1,1,2-trimethyl-1h-benz[e

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

C15H14BrN | DS-11780 | 6-Bromo-2, 3, 3-trimethyl-4, 5-benzoindolenine | SY104991 | SCHEMBL650303 | AMY29037 | AKOS015920171 | MFCD09056715 | 7-BROMO-1, 1, 2-TRIMETHYLBENZO[E]INDOLE | 7-Bromo-1, 1, 2-trimethyl-1H-benzo[e]indole | 7-bromo-1, 1, 2-trimethyl-1h-benz[e

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770079
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770079
• Canonical Smiles: CC1=NC2=C(C1(C)C)C3=C(C=C2)C=C(C=C3)Br
• IUPAC Name: 7-bromo-1,1,2-trimethylbenzo[e]indole
• InChIKey: OJKFWXNRBKESAI-UHFFFAOYSA-N
• INCHI: 1S/C15H14BrN/c1-9-15(2,3)14-12-6-5-11(16)8-10(12)4-7-13(14)17-9/h4-8H,1-3H3
• Isomeric SMILES: CC1=NC2=C(C1(C)C)C3=C(C=C2)C=C(C=C3)Br
• Molecular Weight: 288.2
• Reaxy-Rn: 33288441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33288441&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: 3-alkylindoles Aryl bromides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 3-alkylindole - Indole or derivatives - Aryl bromide - Aryl halide - Ketimine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Imine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Molecular Weight: 288.180 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 287.031 Da
• Monoisotopic Mass: 287.031 Da
• Topological Polar Surface Area: 12.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 347.000
• 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