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3-Bromocyclobutanone

3-Bromocyclobutanone structure

CAS No:
23761-24-2
Formula:
C4H5BrO
Chemical Name:
3-Bromocyclobutanone
Synonyms:
Cyclobutanone,3-bromo-;3-Bromocyclobutanone;3-Bromocyclobutan-1-one
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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3-Bromocyclobutanone Basic Attributes

Molecular Weight：

148.9859

Exact Mass：

148.99

HScode：

2914700090

Characteristics

PSA：

17.1

XLogP3：

0.5

Density：

1.820±0.06 g/cm3(Predicted)

Boiling Point：

29 °C @ Press: 1.8 Torr

Safety Information

wgk germany：

hazard class code：

22-36-43

safety instructions：

26-36/37

Marks：

Precautionary statement(s)：

P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Bromocyclobutanone Use and Manufacturing

To a solution of 4-iodo-1H-pyrazole (1.00 g, 5.16 mmol) in DMF (40 mL) was added Cs2CO3 (1.68 g, 5.16 mmol), To a solution of (5S, 7S)-7-fluoro-5-phenyl-6, 7-dihydro-5H-pyrrolo[1, 2-b][1, 2, 4]triazole-2-thiol (650 mg, 2.8 mmol) and In(OTf)3 (77.8 mg, 0.14 mmol, 0.30 equiv) was added to a solution of benzyl-5 (200 mg, 0.46 mmol, 1.00 equiv) and To a mixture of tert-butyl N-[(3R, 6S)-6-(2H-triazol-4-yl)tetrahydropyran-3-yl]carbamate (1.5 g, 5.59 mmol) in DMF (10 mL) at -20 °C was added CS2CO3 (1.82 g, 5.59 mmol) and To a mixture of tert-butyl N-[(3R, 6S)-6-(2H-triazol-4-yl)tetrahydropyran-3-yl]carbamate (1.5 g, 5.59 mmol) in DMF (10 mL) at -20 °C was added CS2CO3 (1.82 g, 5.59 mmol) and To a solution of ethyl 1H-pyrazole-5-carboxylate (940 mg, 6.7 mmol) in DMF (50 mL) was added Cs2CO3 (2.2 g, 6.71 mmol) and To a solution of N-(3 -(2H- 1, 2, 3 -triazol-4-yl)bicyclo [1.1.1 Ipentan- 1 -yl)-2-(4-chloro-3 - fluorophenoxy)acetamide (600 g, 1.78 mmol) in DMF (5 mL) was added Cs2CO3 (581 mg, 1.78 mmol) and To a solution of D79 (1 g, 2.8 mmol) in DMF (50 mL) was added NaH (124 mg, 3.1 mmol) at 0 °C. After stirred for 30 min, 3-bromocyclobutan-1 -one (834.3 mg, 5.6 mmol) was added and the mixture was stirred at room temperature for 4 hrs. Then the mixture was poured into ice water and extracted with EtOAc (3x100 mL). The combined organic layers were washed with brine, dried over anhydrous Na2S04and concentrated in vacuo. The crude was purified by column chromatography on silica gel (PE: EtOAc= 2:1 ) to give the title compound as a off-white solid (850 mg, yield 71 percent). LC-MS: 429.2 [M+H]+.To a solution of D33 (1 .5 g, 4.32 mmol) in anhydrous DMF (20 mL) was added NaH (207 mg, 5.17 mmol) at 0 °C under argon. The reaction was stirred at room temprature for 0.5 hour.

Computed Properties

Molecular Weight:148.99
XLogP3:0.5
Hydrogen Bond Acceptor Count:1
Exact Mass:147.95238
Monoisotopic Mass:147.95238
Topological Polar Surface Area:17.1
Heavy Atom Count:6
Complexity:71.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Bromocyclobutanone

CAS No.: 23761-24-2

Content: 99.00%

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23761-24-2 3-bromocyclobutan-1-one

CAS No.: 23761-24-2

Grade: Industrial Grade

Content: 95%

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