ChemicalBook--->CAS DataBase List--->17696-11-6

17696-11-6

17696-11-6 Structure

17696-11-6 Structure
IdentificationMore
[Name]

8-Bromooctanoic acid
[CAS]

17696-11-6
[Synonyms]

8-BROMOCAPRYLIC ACID
8-BROMO-N-OCTANOIC ACID
8-BROMOOCTANOIC ACID
8-bromooctanoic
i-bromocaprylic acid
8-BROMOOCTANOIC ACID 97%
[EINECS(EC#)]

605-788-5
[Molecular Formula]

C8H15BrO2
[MDL Number]

MFCD00004430
[Molecular Weight]

223.11
[MOL File]

17696-11-6.mol
Chemical PropertiesBack Directory
[Appearance]

off-white powder
[Melting point ]

35-37 °C (lit.)
[Boiling point ]

147-150 °C/2 mmHg (lit.)
[density ]

1.3542 (rough estimate)
[refractive index ]

1.4613 (estimate)
[Fp ]

>110°C
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

Crystalline Powder
[pka]

4.77±0.10(Predicted)
[color ]

White to cream
[Stability:]

Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
[Water Solubility ]

Slightly soluble in water.
[BRN ]

1756103
[InChI]

1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
[InChIKey]

MGNYXDGTMBBEHE-UHFFFAOYSA-N
[SMILES]

OC(CCCCCCCBr)=O
[LogP]

2.76
[CAS DataBase Reference]

17696-11-6(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)
GHS05
[Signal word ]

Danger
[Hazard statements ]

H314
[Precautionary statements ]

P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
[Hazard Codes ]

C
[Risk Statements ]

R34:Causes burns.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3261 8/PG 2
[WGK Germany ]

3
[Hazard Note ]

Corrosive
[REACH Registrations]

Active
[HazardClass ]

8
[PackingGroup ]

III
[HS Code ]

29159000
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Eye Dam. 1
Skin Corr. 1B
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sulfuric acid-->Potassium permanganate-->Hydrogen bromide-->1,8-Octanediol-->Ethyl 8-bromooctanoate-->Sodium hydroxide-->Water-->Ethanol
[Preparation Products]

8-Aminooctanoic acid-->oxonan-2-one-->1,14-DIBROMOTETRADECANE
Hazard InformationBack Directory
[Chemical Properties]

off-white powder
[Uses]

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.
[reaction suitability]

reagent type: cross-linking reagent
[Synthesis]

Ethyl 8-bromooctanoate

29823-21-0

8-Bromooctanoic acid

17696-11-6

General procedure for the synthesis of 8-bromooctanoic acid from ethyl 8-bromooctanoate: 1M sodium hydroxide solution (3.98 mL) was added slowly and dropwise to a solution of ethyl 8-bromooctanoate (1.0 g, 3.98 mmol) in ethanol (10 mL). The reaction mixture was stirred at 0°C for 5 hours. Upon completion of the reaction, the reaction mixture was acidified with 1M hydrochloric acid solution and subsequently extracted with ethyl acetate (3 x 10 mL). The organic layers were combined and washed sequentially with saturated sodium bicarbonate solution (2 x 20 mL) and saturated sodium chloride solution (2 x 20 mL). The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to afford 8-bromooctanoic acid (Compound 17) as a colorless oil 0.86 g in 97% yield.

[References]

[1] Medicinal Chemistry Research, 2012, vol. 21, # 10, p. 3312 - 3320
[2] Medicinal Chemistry, 2013, vol. 9, # 2, p. 294 - 302
Spectrum DetailBack Directory
[Spectrum Detail]

8-Bromooctanoic acid(17696-11-6)MS
8-Bromooctanoic acid(17696-11-6)1HNMR
8-Bromooctanoic acid(17696-11-6)13CNMR
8-Bromooctanoic acid(17696-11-6)IR1
8-Bromooctanoic acid(17696-11-6)IR2
8-Bromooctanoic acid(17696-11-6)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

8-Bromooctanoic acid, 95%(17696-11-6)
[Alfa Aesar]

8-Bromooctanoic acid, 97%(17696-11-6)
[Sigma Aldrich]

17696-11-6(sigmaaldrich)
[TCI AMERICA]

8-Bromooctanoic Acid,>95.0%(T)(17696-11-6)
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