3D Mol Similar

Cyclooctene, 5,6-dibromo-

: Iupac Name：5,6-dibromocyclooctene; CAS No.: 24165-06-8; Molecular Weight：267.992; Modify Date.: 2022-11-09 13:12

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1. Names and Identifiers

: 1.1 Name; Cyclooctene, 5,6-dibromo-; 1.2 Synonyms; 5,6-dibromocyclooctene AC1L6QEQ CTK1A7818 NSC 167076

1.3 CAS No.: 24165-06-8

1.4 CID: 5383388

1.5 Molecular Formula: C8H12Br2 (isomer)

1.6 Inchi: InChI=1S/C8H12Br2/c9-7-5-3-1-2-4-6-8(7)10/h1-2,7-8H,3-6H2/b2-1-

1.7 InChIkey: NNFZIBYWUOSNJE-UPHRSURJSA-N

1.8 Canonical Smiles: C1CC(C(CCC=C1)Br)Br

1.9 Isomers Smiles: C/1CC(C(CC/C=C1)Br)Br

2. Properties

2.1 Density: 1.634

2.1 Boiling point: 261.2°Cat760mmHg

2.1 Refractive index: 1.547

2.1 Flash Point: 124.6°C

2.1 Precise Quality: 265.93100

2.1 logP: 3.64360

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

24165-06-8Total: 2 Synthesis Route

1552-12-1 16 Suppliers

24165-06-8 1 Suppliers

Literatures:
Cotsaris, Evangelo; Della, Ernest W. Australian Journal of Chemistry, 1980 , vol. 33, # 11 p. 2561 - 2564
Yield: ~43%

1552-12-1 16 Suppliers

3194-57-8 6 Suppliers

24165-06-8 1 Suppliers

Literatures:
Uemura, Sakae; Fukuzawa, Shin-ichi; Toshimitsu, Akio; Okano, Masaya Journal of Organic Chemistry, 1983 , vol. 48, # 2 p. 270 - 273
Yield: null

5. Precursor and Product

precursor:

1552-12-1

6. Computational chemical data

Molecular Weight: 267.992g/mol
Molecular Formula: C₈H₁₂Br₂
Compound Is Canonicalized: True
XLogP3-AA: 3.7
Exact Mass: 267.92853
Monoisotopic Mass: 265.93058
Complexity: 106
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGABAAAAByACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAACgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Cyclooctene, 5,6-dibromo-