3D Mol Similar

8-Bromo-1-octene

: Iupac Name：8-bromooct-1-ene; CAS No.: 2695-48-9; Molecular Weight：191.112; Modify Date.: 2022-11-29 09:50; Introduction:
Light yellow liquid
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1. Names and Identifiers

: 1.1 Name; 8-Bromo-1-octene; 1.2 Synonyms; 1-Bromo-7-octene 1-bromooct-7-ene 1-Octene, 8-bromo- 1-Octene,8-bromo 7-Octen-1-yl bromide 7-Octenyl Bromide 8-bromo-1-octylene 8-bromo-oct-1-ene 8-bromooct-1-ene 8-Bromooctene bromo-8 octene-1 EINECS 220-268-4 MFCD00000275 Octene, 8-bromo-; View all

1.3 CAS No.: 2695-48-9

1.4 CID: 75907

1.5 EINECS(EC#): 220-268-4

1.6 Molecular Formula: C8H15Br (isomer)

1.7 Inchi: InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2

1.8 InChIkey: SNMOMUYLFLGQQS-UHFFFAOYSA-N

1.9 Canonical Smiles: C=CCCCCCCBr

1.10 Isomers Smiles: C=CCCCCCCBr

2. Properties

2.1 Density: 1.139

2.1 Boiling point: 198.7 °C at 760 mmHg

2.1 Refractive index: 1.467

2.1 Flash Point: 78℃

2.1 Precise Quality: 190.03600

2.1 PSA: 0.00000

2.1 logP: 3.51780

2.1 Appearance: Pale yelllow Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light yellow liquid 8-Bromo-1-octeneSupplier

2.4 Color/Form: Pale yelllow

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Safty information about 8-Bromo-1-octene (CAS NO.2695-48-9) is:
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
HazardClass: IRRITANT

3.2 Specification: 8-Bromo-1-octene , its cas register number is 2695-48-9. It also can be called 8-Bromooct-1-ene .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

2695-48-9Total: 12 Synthesis Route

629-03-8 213 Suppliers

2695-48-9 82 Suppliers

Literatures:
Shono, Tatsuya; Ohmizu, Hiroshi; Kise, Naoki Chemistry Letters, 1980 , p. 1517 - 1520
Yield: null

931-88-4 28 Suppliers

2695-48-9 82 Suppliers

Literatures:
Tolstikov; Odinokov; Galeeva; et al. Tetrahedron Letters, 1979 , vol. No.50, p. 4851 - 4854
Yield: null

4549-32-0 85 Suppliers

2695-48-9 82 Suppliers

Literatures:
Amin, Smruti B.; Marks, Tobin J. Journal of the American Chemical Society, 2007 , vol. 129, # 10 p. 2938 - 2953
Yield: ~75%

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7. Precursor and Product

precursor:

76402-32-9

1730-25-2

3710-30-3

106-95-6

2622-05-1

629-03-8

4549-32-0

889882-46-6

71233-40-4

111-24-0

13175-44-5

931-88-4

product :

52112-26-2

39770-04-2

82223-49-2

32438-29-2

38380-55-1

56219-04-6

21964-51-2

16725-53-4

34010-21-4

91285-99-3

15541-01-2

88109-73-3

816420-00-5

91286-01-0

54005-84-4

5048-34-0

102421-53-4

122167-22-0

52217-52-4

89760-47-4

View all

8. Other Information

8.0 Usage: 8-Bromo-1-octene has been used in preparation of polymerizable ligand, required for the synthesis of quantum dot-labeled polymer beads. Grignard reagent derived from 8-bromo-1-octene has been used in the synthesis of (2S,3S,5R)-5-[(1R)-1-hydroxy-9-decenyl]-2-pentyltetrahydro-3-furanol. It has been used as building block in natural product synthesis. Also used for the synthesis of more complex pharmaceutical compounds, such as Dithienogermole (DTG) derivatives with varying alkyl chain lengths and pendant functionalities.

9. Computational chemical data

Molecular Weight: 191.112g/mol
Molecular Formula: C₈H₁₅Br
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 190.03571
Monoisotopic Mass: 190.03571
Complexity: 59.6
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 9
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: AAADccBwAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAAAAAAAAACAACBCAAAAAAAgAAAIAAAAACgAAAIAAQAAAAAAgAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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11. Realated Product Infomation

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