3D Mol Similar

9-Bromononanoic acid

Iupac Name：9-bromononanoic acid

CAS No.: 41059-02-3

Molecular Weight：237.13408

Modify Date.: 2022-11-23 19:37

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1. Names and Identifiers

1.1 Name: 9-Bromononanoic acid
1.2 Synonyms: 9-Bromononanoicacid Nonanoic acid, 9-bromo-

1.3 CAS No.: 41059-02-3

1.4 CID: 548221

1.5 EINECS(EC#): 929-154-5

1.6 Molecular Formula: C9H17BrO2 (isomer)

1.7 Inchi: InChI=1S/C9H17BrO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)

1.8 InChkey: XEGRKZRPTBNSMN-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.282

2.1 Melting point: 39°C

2.1 Boiling point: 165°C/3mm

2.1 Refractive index: 1.485

2.1 Flash Point: 145.8°C

2.1 Precise Quality: 236.04100

2.1 PSA: 37.30000

2.1 logP: 3.19660

2.1 Solubility: 317.4 °C at 760 mmHg

2.2 Appearance: White to Light yellow to Light orange powder to crystal

2.3 pKa: 4.78±0.10(Predicted)

2.4 Water Solubility: 317.4 °C at 760 mmHg

2.5 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Methods of Manufacturing: To a solution of concentrated nitric acid (10 mL, 258 mmol) 9-bromononanol (1 gr, 4.48 mmol) was added over a period of 30 minutes, maintaining a temperature of 25-30 To a solution of 9-Bromo- l-nonanol (1.50 g, 6.72 mmol) in acetone (27 ml) cooled at 0°C, a satured solution of NaHCOStep 1: Synthesis of 9-bromononanoic acid To a solution of 9-Bromo-l-nonanol (1.50 g, 6.72 mmol) in acetone (27 ml) cooled at 0°C, a saturated solution of NaHCOTo a stirred solution of 9-bromononanol (28.6 g, 128 mmol) in acetone (570 mL) was added dropwise 2-N Jones' reagent (420 mL) at 0 °C. The reaction mixture was stirred at rt for 10 min and then extracted with n-hexane (3×400 mL). The combined organic layers were washed with water and extracted with a saturated K2CO3 solution (3×400 mL). The combined aqueous layers were made acidic (pH l) with a 10percent H2SO4 solution and extracted with AcOEt. The organic layer was washed with water and brine and dried over MgSO4. After filtration, the solvent was evaporated in vacuo to give 9-bromononanoic acid (21 g, 71percent) as a colorless solid. Compound 3h was prepared from 1 and 9-bromononanoic acid in a manner similar to that described for compound 3a with a yield of 77percent as colorless needles (acetone/Et2O/n-hexane).Example 8 General procedure: In the oxygen atmosphere (oxygen balloon)Fe (NO3) 3 · 9H2O (40.4 mg, 0.10 mmol), 2, 2, 6, 6-tetramethylpiperidine nitrogen oxide (TEMPO, 15.5 mg, 0.10 mmol)KCl (7.5 mg, 0.10 mmol), Dodecanol (189.0 mg, 98% purity, 1.0 mmol) and1, 2-dichloroethane (DCE, 4 mL)Was added to a 50 mL Schlenk tube.Stir at room temperature for 12 h, TLC monitoring until completion of the reaction.The reaction solution was filtered through a short column of silica gel, eluted with ether (75 mL) and concentrated to give the crude product. The crude product was purified by silica gel column chromatography (petroleum ether: ethyl acetate = 5: 1)The corresponding dodecanoic acid (199.2 mg, 100%) was obtained.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R34

4.1 Safety Statements: 36/37/39

4.1 Packing Group: III

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H290

4.1 RIDADR: 3261

4.1 Caution Statement: P234, P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P390, P403+P233, P404, P405, P501

4.1 Safety: Hazard Codes:Xi
Risk Statements:34
34:Causes burns
Safety Statements:36/37/39
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR:3261
HazardClass:IRRITANT
Hazard Note:Irritant

4.2 Specification

The 9-Bromononanoic acid ,its cas register number is 41059-02-3. It also can be called as Nonanoic acid, 9-bromo- and the IUPAC name about this chemicals is 9-Bromononanoic acid .It belongs to the following product categories, such as Organic acids, omega-Bromocarboxylic Acids, omega-Functional Alkanols, Carboxylic Acids, Amines & Halides .It can be stored in refrigerator.

Following are the chemical properties about 9-Bromononanoic acid : (1)#H bond acceptors: 2 ; (2)#H bond donors: 1 ; (3)#Freely Rotating Bonds: 8 ; (4)Index of Refraction: 1.485; (5)Molar Refractivity: 53.04 cm3 ; (6)Molar Volume: 184.9 cm3 ; (7)Surface Tension: 39.7 dyne/cm; (8)Enthalpy of Vaporization: 61.45 kJ/mol ; (9)Vapour Pressure: 8.17E-05 mmHg at 25°C

If you want to use this chemicals, please be maore careful, because it can cuses burns. In the using process, you need to wear suitable protective clothing, gloves and eye/face protection. Except these safty informations, there are also exist other data like its Hazard Note and HazardClass are IRRITANT.

This chemicals can be described computed from structure:
(1)Canonical SMILES: C(CCCCBr)CCCC(=O)O
(2)InChI: InChI=1S/C9H17BrO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)
(3)InChIKey: XEGRKZRPTBNSMN-UHFFFAOYSA-N

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5. 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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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

41059-02-3Total: 8 Synthesis Route

4549-31-9 47 Suppliers

41059-02-3 43 Suppliers

Literatures:
Salmon-Legagneur et al. Bulletin de la Societe Chimique de France, 1957 , p. 1463,1467
Yield: null

1732-10-1 34 Suppliers

41059-02-3 43 Suppliers

Literatures:
Chuit; Hausser Helvetica Chimica Acta, 1929 , vol. 12, p. 478
Yield: null

3788-56-5 11 Suppliers

41059-02-3 43 Suppliers

Literatures:
Chuit et al. Helvetica Chimica Acta, 1927 , vol. 10, p. 168
Yield: null

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8. Precursor and Product

precursor:

6008-27-1

3788-56-5

1732-10-1

3937-56-2

28598-81-4

55362-80-6

76999-22-9

4549-31-9

product :

6008-27-1

42843-95-8

1120-12-3

5502-94-3

45223-18-5

28598-81-4

73674-10-9

55362-80-6

75452-47-0

9. Other Information

9.0 Storage Conditions: To a solution of concentrated nitric acid (10 mL, 258 mmol) 9-bromononanol (1 gr, 4.48 mmol) was added over a period of 30 minutes, maintaining a temperature of 25-30 To a solution of 9-Bromo- l-nonanol (1.50 g, 6.72 mmol) in acetone (27 ml) cooled at 0°C, a satured solution of NaHCOStep 1: Synthesis of 9-bromononanoic acid To a solution of 9-Bromo-l-nonanol (1.50 g, 6.72 mmol) in acetone (27 ml) cooled at 0°C, a saturated solution of NaHCOTo a stirred solution of 9-bromononanol (28.6 g, 128 mmol) in acetone (570 mL) was added dropwise 2-N Jones' reagent (420 mL) at 0 °C. The reaction mixture was stirred at rt for 10 min and then extracted with n-hexane (3×400 mL). The combined organic layers were washed with water and extracted with a saturated K2CO3 solution (3×400 mL). The combined aqueous layers were made acidic (pH l) with a 10percent H2SO4 solution and extracted with AcOEt. The organic layer was washed with water and brine and dried over MgSO4. After filtration, the solvent was evaporated in vacuo to give 9-bromononanoic acid (21 g, 71percent) as a colorless solid. Compound 3h was prepared from 1 and 9-bromononanoic acid in a manner similar to that described for compound 3a with a yield of 77percent as colorless needles (acetone/Et2O/n-hexane).Example 8 General procedure: In the oxygen atmosphere (oxygen balloon)Fe (NO3) 3 · 9H2O (40.4 mg, 0.10 mmol), 2, 2, 6, 6-tetramethylpiperidine nitrogen oxide (TEMPO, 15.5 mg, 0.10 mmol)KCl (7.5 mg, 0.10 mmol), Dodecanol (189.0 mg, 98% purity, 1.0 mmol) and1, 2-dichloroethane (DCE, 4 mL)Was added to a 50 mL Schlenk tube.Stir at room temperature for 12 h, TLC monitoring until completion of the reaction.The reaction solution was filtered through a short column of silica gel, eluted with ether (75 mL) and concentrated to give the crude product. The crude product was purified by silica gel column chromatography (petroleum ether: ethyl acetate = 5: 1)The corresponding dodecanoic acid (199.2 mg, 100%) was obtained.

9.1 Use Classification: Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

10. Computational chemical data

Molecular Weight: 237.13408g/mol
Molecular Formula: C₉H₁₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 236.04119
Monoisotopic Mass: 236.04119
Complexity: 115
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
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: AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAACAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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12. Realated Product Infomation

28598-81-4 ETHYL 9-BROMONONANOATE

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