3D Mol Similar

6-Bromo-1-hexanol

: Iupac Name：6-bromohexan-1-ol; CAS No.: 4286-55-9; Molecular Weight：181.073; Modify Date.: 2022-11-29 12:47; Introduction:
colourless or light yellow liquid
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1. Names and Identifiers

: 1.1 Name; 6-Bromo-1-hexanol; 1.2 Synonyms; 1-Bromo-6-hexanol 1-bromo-6-hydroxyhexane 1-Hexanol, 6-bromo- 6-Bromo-1-hydroxyhexane, Hexamethylene bromohydrin 6-BROMO-HEXAN-1-OL 6-BROMOHEXANOL 6-Bromohexyl alcohol 6-BROMO-N-HEXANOL 6-Hydroxyhexyl bromide ω-Bromo-1-hexanol; View all

1.3 CAS No.: 4286-55-9

1.4 CID: 77970

1.5 EINECS(EC#): 610-072-0

1.6 Molecular Formula: C6H13BrO (isomer)

1.7 Inchi: InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

1.8 InChIkey: FCMCSZXRVWDVAW-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CCCBr)CCO

1.10 Isomers Smiles: C(CCCBr)CCO

2. Properties

2.1 Density: 1.32

2.1 Boiling point: 104-106℃ (5 mmHg)

2.1 Refractive index: 1.4816-1.4836

2.1 Flash Point: 95.6 °C

2.1 Precise Quality: 180.01500

2.1 PSA: 20.23000

2.1 logP: 1.93400

2.1 Solubility: Soluble in chloroform and methanol.

2.2 Appearance: clear colourless to slightly yellow liquid

2.3 Storage: Keep Cold.

2.4 Chemical Properties: colourless or light yellow liquid

2.5 pKa: 15.16±0.10(Predicted)

2.6 Water Solubility: Soluble in chloroform and methanol.

2.7 Stability: Stable. Incompatible with strong oxidizing agents, acid chlorides, acid anhydrides.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: A product for proteomics research

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

5. 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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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

Predict 1H proton NMR

IR : liquid film

Mass

7. Synthesis Route

4286-55-9Total: 19 Synthesis Route

629-11-8 200 Suppliers

4286-55-9 112 Suppliers

Literatures:
Chang, Jun; Zhang, Si-Ji; Jiang, Yong-Wei; Xu, Liang; Yu, Jian-Ming; Zhou, Wen-Jiang; Sun, Xun ChemMedChem, 2013 , vol. 8, # 6 p. 976 - 984
Yield: ~95%

592-90-5 21 Suppliers

4286-55-9 112 Suppliers

Literatures:
Guindon, Yvan; Therien, Michel; Girard, Yves; Yoakim, Christiane Journal of Organic Chemistry, 1987 , vol. 52, # 9 p. 1680 - 1686
Yield: ~74%

502-44-3 121 Suppliers

4286-55-9 112 Suppliers

Literatures:
Bhide, K. S.; Sharma, G. V. M. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985 , vol. 24, p. 1081 - 1083
Yield: null

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8. Precursor and Product

precursor:

14273-90-6

1110667-76-9

25542-62-5

928-40-5

1110667-72-5

152459-66-0

502-44-3

2009-83-8

1110667-75-8

592-90-5

2009-84-9

629-11-8

2695-47-8

4224-70-8

View all

product :

68279-21-0

373-28-4

88730-45-4

1633-78-9

1552-92-7

54636-29-2

544-35-4

19220-35-0

52370-33-9

83883-25-4

592-90-5

629-11-8

4224-70-8

629-57-2

6008-27-1

4469-84-5

1927-63-5

68760-65-6

373-32-0

83883-26-5

6294-17-3

84484-60-6

57978-00-4

84484-66-2

56875-67-3

View all

9. Other Information

9.0 Usage: A product for proteomics research. Also used as a reagent in the preparation of nitric oxide-donating analogues of Sulindac (S699215), a non-steroidal anti-inflammatory drug that has the ability to prevent colon cancer.

9.1 Manufacturing Info: 1-Hexanol, 6-bromo-: ACTIVE

10. Computational chemical data

Molecular Weight: 181.073g/mol
Molecular Formula: C₆H₁₃BrO
Compound Is Canonicalized: True
XLogP3-AA: 1.7
Exact Mass: 180.01498
Monoisotopic Mass: 180.01498
Complexity: 39.5
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 8
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: AAADccBgIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAEAIAAAAAQAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the properties and applications of 6-Bromo-1-hexanol? Jul 29 2023
6-Bromo-1-hexanol, also known as 6-Bromo-1-hexanol, is a colorless to pale yellow liquid at room temperature and pressure. It is primarily used as a basic raw material for organic synthesis and pharma..
Preparation of 6-bromo-1-hexanol Jun 15 2021
I am refluxing HBr" style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax">HBrHBr with 1,6-hexanediol for 16 hours at 80 ∘C" style="position: relati..

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Sodium bromide