3D Mol Similar

2-Hexene, 1-bromo-, (E)-

: Iupac Name：1-bromohex-2-ene; CAS No.: 73881-10-4; Molecular Weight：163.06; Modify Date.: 2023-03-10 15:40

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1. Names and Identifiers

: 1.1 Name; 2-Hexene, 1-bromo-, (E)-; 1.2 Synonyms; (2E)-1-Bromo-2-hexene (2E)-1-BROMOHEX-2-ENE 1-bromo-2-hexene 1-bromohex-2-ene 2-Hexene, 1-bromo-, (2E)- CTK2G3248 CTK2H0821 CTK8I3371

1.3 CAS No.: 73881-10-4

1.4 CID: 54303980

1.5 Molecular Formula: C6H11Br (isomer)

1.6 Inchi: InChI=1S/C6H11Br/c1-2-3-4-5-6-7/h4-5H,2-3,6H2,1H3

1.7 InChIkey: SGEUYXUPUOLFHQ-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCC=CCBr

1.9 Isomers Smiles: CCCC=CCBr

2. Properties

2.1 Density: 1.2±0.1 g/cm3 (Predicted)

2.1 Boiling point: 151.6±9.0 °C at 760 mmHg (Predicted)

2.1 Refractive index: 1.472 (Predicted)

2.1 Flash Point: 41.9±10.2 °C (Predicted)

2.1 logP: 3.38 (Predicted)

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

73881-10-4Total: 6 Synthesis Route

928-95-0 70 Suppliers

73881-10-4

Literatures:
Gomez; Gellibert; Wagner; Mioskowski Tetrahedron Letters, 2000 , vol. 41, # 32 p. 6049 - 6052
Yield: ~93%

4798-44-1 44 Suppliers

73881-10-4

Literatures:
Rosenmund,K.-W.; Bach,H. Chemische Berichte, 1961 , vol. 94, p. 2394 - 2400
Yield: null

11997-33-4

73881-10-4

Literatures:
Kim, Sunggak; Park, Jung Ho Journal of Organic Chemistry, 1988 , vol. 53, # 13 p. 3111 - 3113
Yield: ~81%

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5. Precursor and Product

precursor:

4798-44-1

928-95-0

75-18-3

13419-69-7

113997-32-3

11997-33-4

128-08-5

product :

1830-48-4

14051-41-3

4798-44-1

928-95-0

16695-40-2

29901-85-7

19398-89-1

2305-21-7

55305-37-8

1002-94-4

6. Computational chemical data

Molecular Weight: 163.06g/mol
Molecular Formula: C₆H₁₁Br
Compound Is Canonicalized: True
XLogP3-AA: 2.8
Exact Mass: 162.00441
Monoisotopic Mass: 162.00441
Complexity: 48.1
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 1
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

2695-47-8 6-Bromo-1-hexene

5785-22-8 1-Bromo-1-hexene

4558-27-4 5-BROMO-1-HEXENE

84254-20-6 1-Bromo-3-hexene

57855-22-8 1-BROMO-1-HEXENE

5009-31-4 3-Hexene, 1-bromo-,(3Z)-

19198-88-0 1-BROMO-4-METHYL-3-HEXENE

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