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6-Bromohexanoic acid

6-Bromohexanoic acid structure

CAS No:
4224-70-8
Formula:
C6H11BrO2
Chemical Name:
6-Bromohexanoic acid
Synonyms:
Hexanoic acid,6-bromo-;6-Bromohexanoic acid;ω-Bromohexanoic acid;6-Bromocaproic acid;671195-30-5
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

White to light orange low melting crystals

6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid.

6-Bromohexanoic acid Basic Attributes

Molecular Weight：

195.05

Exact Mass：

195.05

EC Number：

224-176-5

DSSTox ID：

DTXSID5063366

HScode：

2915900090

Characteristics

PSA：

37.3

XLogP3：

Density：

1.4157 g/cm³ @ Temp: 30 °C

Melting Point：

35 °C

Boiling Point：

165-170 °C @ Press: 20 Torr

Flash Point：

67.8±0.0 °C

Refractive Index：

1.490

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

3261

wgk germany：

hazard class code：

safety instructions：

S26-S36/37/39-S45-S28A

Marks：

C:Corrosive

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 49 companies from 4 notifications to the ECHA C&L Inventory.

6-Bromohexanoic acid Use and Manufacturing

Methods of Manufacturing

General procedure: Typical procedure: Under a dry argon atmosphere, 48percent HBr aqueous solution (41.0mL, 360mmol) and conc. sulfuric acid (9.6mL) were added dropwise to γ-butyrolactone (3a) (6.10g, 70.9mmol), and the resulting mixture was left undisturbed at room temperature for 2h. Then, after refluxing for 12h, the reaction mixture was cooled to room temperature. To this reaction mixture, 192mL of water was added, and the crude product was extracted with diethyl ether. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography eluted with a mixed solvent of ethyl acetate/hexane (1/2v/v). The fraction with an RGeneral procedure: 4-Butyrolactone (1) (48.2 g, 0.56 mol, 1 equiv) was dissolved in a mixture of 48percent HBr solution (317 mL, 2.8 mol, 5 equiv) and conc HThe present embodiment provides a process for the preparation of 6-brominated triphenylphosphonium orthohexanoic acid, which comprises the steps of: Hydrolysis reaction: 500ml bottle into the 220g caprolactam, 140g sodium hydroxide, heated to reflux reaction for 5 hours, the reaction completed, add 230 water diluted to get the hydrolyzate To the 1000ml bottle, add 353g hydrolyzate, drop 230g 30percent industrial hydrochloric acid to adjust the pH to 4, pour out. Diazotization reaction: in 1000ml bottle by adding 150g water, 100g sodium nitrite, stirring dissolved, down to -5 ° C, at -5 ° C ~ 0 ° C dropping good pH hydrolyzate, 35min drop finished , Add drop at -5 ° C ~ 0 ° C for 5 hours, then add 42g 30percent of industrial hydrochloric acid, heated to reflux 13min to starch potassium iodide test paper unchanged blue, pH = 1, down to 25 ° C, transferred to Separate the funnel, divide the water layer below, and separate the upper reservoir. Bromination reaction: Add 200 g of the upper layer to the 1000 ml bottle, 500 g of 48percent hydrobromic acid, start stirring, add 94 g of concentrated sulfuric acid, raise the temperature to 70 ° C for 3.5 hours, drop to 45 °, transfer to the separatory funnel, Out of the upper oil about 360g (by 50percent content into the next step reaction). The lower layer of acid water was added to a 30percent solution with a pH of 7percent (96percent of caustic soda). 4, 6-brominated triphenylphosphonium n-hexanoic acid synthesis: 1000ml bottle by adding 180g of the previous bromine oil, 370g toluene, 136g triphenyl phosphorus, temperature reflux reaction 3 hours, cooling and crude crude. efined: by the crude: methanol (m: m) = 1: 0.6 all dissolved, then add 5 times the crude amount of ethyl acetate, stir, add 13percent times the crude activated carbon, filter, the filtrate plus 6 times In the crude amount of ethyl acetate will be finished all the finished product, filtered and dried finished product, the mother liquor washed away after the methanol off the water recovery of ethyl acetate.

Uses

Employed in a direct preparation of N-acylsulfonamides on treatment with tosyl isocyanate (189278)1 and alkyl ketones from alkyl iodides and metallic strontium.2

Manufacturing Info：

Hexanoic acid, 6-bromo-: ACTIVE

Computed Properties

Molecular Weight:195.05
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:193.99424
Monoisotopic Mass:193.99424
Topological Polar Surface Area:37.3
Heavy Atom Count:9
Complexity:83.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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