6-Bromo-1,2,3,4-Tetrahydro-1,1,4,4,7-Pentamethyl-Naphthalene - ≥98% , CAS No.119999-22-3

CAS: 119999-22-3 Cat. No.: B180071 Molecular Weight: 281.2 EC Number: 963-959-2

GRADE & PURITY ≥98%

Synonyms

MFCD08235072 | 2-bromo-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene | 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene | 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydro-naphthalene | 6-bromo-1,1,4,4,7pentamethyl1,2,3,4-tetrahydronaphtha

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD08235072 | 2-bromo-3, 5, 5, 8, 8-pentamethyl-5, 6, 7, 8-tetrahydronaphthalene | 6-Bromo-1, 1, 4, 4, 7-pentamethyl-1, 2, 3, 4-tetrahydronaphthalene | 6-Bromo-1, 1, 4, 4, 7-pentamethyl-1, 2, 3, 4-tetrahydro-naphthalene | 6-bromo-1, 1, 4, 4, 7pentamethyl1, 2, 3, 4-tetrahydronaphtha

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1Br)C(CCC2(C)C)(C)C
• IUPAC Name: 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
• InChIKey: ONNHBALCPUEXBT-UHFFFAOYSA-N
• INCHI: 1S/C15H21Br/c1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3/h8-9H,6-7H2,1-5H3
• Isomeric SMILES: CC1=CC2=C(C=C1Br)C(CCC2(C)C)(C)C
• Molecular Weight: 281.2
• Reaxy-Rn: 6505261
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6505261&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 281.230 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 280.083 Da
• Monoisotopic Mass: 280.083 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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