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
5. Synthesis Route
117294-21-0Total: 3 Synthesis Route
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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