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8-Bromo-2-tetralone structure
8-Bromo-2-tetralone structure

8-Bromo-2-tetralone

Iupac Name:8-bromo-3,4-dihydro-1H-naphthalen-2-one
CAS No.: 117294-21-0
Molecular Weight:225.085
Modify Date.: 2022-11-23 22:58
1. Names and Identifiers
1.1 Name
8-Bromo-2-tetralone
1.2 Synonyms

8B2T 8-BroMo-1,2,3,4-tetrahydro-2-oxonaphthalene 8-BROMO-2-TETRALONE 8-broMo-3 8-BROMO-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE 8-Bromo-3,4-dihydro-1H-phthalen-2-one 8-BROMO-3,4-DIHYDRO-2(1H)-NAPHTHALENONE 8-Bromotetralin-2-one

1.3 CAS No.
117294-21-0
1.4 CID
4136187
1.5 Molecular Formula
C10H9BrO (isomer)
1.6 Inchi
InChI=1S/C10H9BrO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-3H,4-6H2
1.7 InChIkey
RWEVGLMABSFMKW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC2=C(CC1=O)C(=CC=C2)Br
1.9 Isomers Smiles
C1CC2=C(CC1=O)C(=CC=C2)Br
2. Properties
2.1 Density
1.511
2.1 Boiling point
331°C at 760 mmHg
2.1 Refractive index
1.598
2.1 Flash Point
117°C
2.1 Precise Quality
223.98400
2.1 PSA
17.07000
2.1 logP
2.50690
3. Safety and Handling
3.1 Hazard Class
IRRITANT
7. Computational chemical data
  • Molecular Weight: 225.085g/mol
  • Molecular Formula: C10H9BrO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.3
  • Exact Mass: 223.98368
  • Monoisotopic Mass: 223.98368
  • Complexity: 190
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgBAAAABrASAmAAwAIAAAACIAqBSAAACAAAgAAQIiAEAAKgIIDKAFRCAIAAggAAIihcIiICOgAAAEAAQgAAAAAAgACEAAAAAAAAAAA==
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9. Realated Product Infomation