3D Mol Similar

8-Bromooctanoic acid

: Iupac Name：8-bromooctanoic acid; CAS No.: 17696-11-6; Molecular Weight：223.1075; Modify Date.: 2022-11-23 19:36; Introduction:
To a solution of ethyl 8-bromooctanoate (1.0 g, 3.98mmol) in EtOH (10 mL), 1M NaOH (3.98 mL) was addeddropwise, and the resulting mixture was stirred at 0°C for 5h. The mixture was acidified with 1M HCl and extractedwith ethyl acetate (3 10 mL). The organic layer waswashed with satd NaHCO3 (2 20 mL) and brine (2 20mL), dried over Na2SO4, filtered, and concentrated to getcompound 17 as colorless oil 0.86 g, yield 97percent.(i)
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1. Names and Identifiers

: 1.1 Name; 8-Bromooctanoic acid; 1.2 Synonyms; 8-broMo bitterness 8-BROMOCAPRYLIC ACID 8-BROMO-N-OCTANOIC ACID 8-bromooctanoic 8-BROMOOCTANOIC ACID Caprylic acid, η-bromo- i-bromocaprylic acid Octanoic acid, 8-bromo- omega-Bromocaprylic acid ω-Bromooctanoic acid; View all

1.3 CAS No.: 17696-11-6

1.4 CID: 548275

1.5 EINECS(EC#): 223-437-0

1.6 Molecular Formula: C8H15BrO2 (isomer)

1.7 Inchi: InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)

1.8 InChIkey: BKJFDZSBZWHRNH-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CCCC(=O)O)CCCBr

1.10 Isomers Smiles: C(CCCC(=O)O)CCCBr

2. Properties

2.1 Density: 1.324

2.1 Melting point: 36-41℃

2.1 Boiling point: 147-150℃ (2 mmHg)

2.1 Refractive index: 1.4613 (estimate)

2.1 Flash Point: 136.8 °C

2.1 Precise Quality: 222.02600

2.1 PSA: 37.30000

2.1 logP: 2.80650

2.1 Appearance: White to cream Crystalline Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: off-white powder 8-Bromooctanoic acid Preparation Products And Raw materials Raw materials

2.4 Color/Form: White to cream

2.5 pKa: 4.77±0.10(Predicted)

2.6 Water Solubility: Slightly soluble in water.

2.7 Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.

3. Safety and Handling

3.1 Symbol: GHS05;

3.1 Hazard Codes: C

3.1 Signal Word: DANGER

3.1 Risk Statements: R34

3.1 Safety Statements: S26;S36/37/39;S45

3.1 Packing Group: III

3.1 Hazard Class: 8

3.1 Hazard Declaration: H314

3.1 RIDADR: UN 3261

3.1 Caution Statement: P280-P305 + P351 + P338-P310

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	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 : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

17696-11-6Total: 14 Synthesis Route

502-49-8 109 Suppliers

17696-11-6 83 Suppliers

Literatures:
Klimentova, Jana; Kosak, Petr; Vavrova, Katerina; Holas, Tomas; Hrabalek, Alexandr Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 23 p. 7681 - 7687
Yield: ~18%

624-17-9 12 Suppliers

17696-11-6 83 Suppliers

Literatures:
Medicinal Chemistry Research, , vol. 21, # 10 p. 3312 - 3320
Yield: null

123-99-9 356 Suppliers

17696-11-6 83 Suppliers

Literatures:
Medicinal Chemistry Research, , vol. 21, # 10 p. 3312 - 3320
Yield: null

View all

7. Precursor and Product

precursor:

624-17-9

1593-55-1

502-49-8

6557-85-3

123-99-9

4286-55-9

18719-24-9

50816-19-8

629-03-8

54863-44-4

629-41-4

29823-21-0

996-82-7

50816-20-1

View all

product :

764-89-6

822-25-3

96045-13-5

18719-24-9

50816-19-8

1795-61-5

544-35-4

26825-92-3

5698-29-3

15266-38-3

54863-44-4

29823-21-0

506-13-8

6008-27-1

73674-09-6

56703-12-9

88785-06-2

30964-00-2

4617-33-8

544-64-9

1459-62-7

60451-92-5

74328-61-3

17001-27-3

793-32-8

View all

8. Other Information

8.0 BRN: 1756103

8.1 Chemical Properties: off-white powder

8.2 Usage: 8-Bromooctanoic acid is used in the synthesis of 8-(N-Methyl-4,4'-bipyridinyl)- octanoic acid. 8-Mercaptooctanoic acid was prepared from 8-bromooctanoic acid.

9. Computational chemical data

Molecular Weight: 223.1075g/mol
Molecular Formula: C₈H₁₅BrO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 222.02554
Monoisotopic Mass: 222.02554
Complexity: 104
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
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: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAACAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is 8-Bromooctanoic Acid and Its Role in LNP Synthesis? Jul 26 2023
Basic Information 8-Bromooctanoic acid is a chemical compound with the molecular formula C8H15BrO2. It has a CAS number of 17696-11-6 and a molecular weight of 223.10700. The compound has a melting po..

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8-Bromocaprylic acid