ChemicalBook--->CAS DataBase List--->6120-95-2

6120-95-2

6120-95-2 Structure

6120-95-2 Structure
IdentificationMore
[Name]

1-Phenyl-1-cyclopropanecarboxylic acid
[CAS]

6120-95-2
[Synonyms]

1-PHENYL-1-CYCLOPROPANECARBOXYLIC ACID
AKOS BB-9362
LABOTEST-BB LT00451798
RARECHEM AL BO 1075
1-phenylcyclopropanecarboxylic acid
Cyclopropanecarboxylic acid, 1-phenyl-
1-Phenyl-1-cyclopropanecarboxylic acid ,97%
[EINECS(EC#)]

228-090-9
[Molecular Formula]

C10H10O2
[MDL Number]

MFCD00001288
[Molecular Weight]

162.19
[MOL File]

6120-95-2.mol
Chemical PropertiesBack Directory
[Appearance]

white to beige crystals, crystalline powder
[Melting point ]

85-87 °C (lit.)
[Boiling point ]

248.88°C (rough estimate)
[density ]

1.0613 (rough estimate)
[refractive index ]

1.5782 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

soluble in Methanol
[form ]

Crystals, Crystalline Powder or Chunks
[pka]

4.30±0.20(Predicted)
[color ]

White to beige
[Detection Methods]

HPLC
[InChI]

InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
[InChIKey]

IWWCCNVRNHTGLV-UHFFFAOYSA-N
[SMILES]

C1(C2=CC=CC=C2)(C(O)=O)CC1
[CAS DataBase Reference]

6120-95-2(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[HS Code ]

29163990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Hydrochloric acid-->Diethyl ether-->N,N-Dimethylformamide-->Potassium hydroxide-->1,2-Dibromoethane-->Ethyl phenylacetate-->1-Butyl-3-methylimidazolium tetrafluoroborate-->1-Phenyl-1-cyclopropanecarbonitrile
[Preparation Products]

1-Bromo-4-(1-trifluoromethyl-cyclopropyl)-benzene-->(1-Ethynylcyclopropyl)benzene-->Cyclopropanecarboxamide, 1-phenyl- (7CI,8CI,9CI)
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2).msds
Hazard InformationBack Directory
[Chemical Properties]

white to beige crystals, crystalline powder
[Uses]

1-Phenyl-1-cyclopropanecarboxylic Acid, is an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is also used as the starting material in the synthesis of 2-(1-Phenylcyclopropyl)-4-oxazolecarboxylic Acid (P319785).
[Synthesis]

1-PHENYL-1-CYCLOPROPANECARBONITRILE

935-44-4

1-Phenyl-1-cyclopropanecarboxylic acid

6120-95-2

Step (vi): synthesis of 1-phenylcyclopropanecarboxylic acid Experimental Procedure: to a solution of 1-phenylcyclopropanecarbonitrile (7 g, mmol) was added water (15 mL), acetic acid (15 mL), and concentrated sulfuric acid (15 mL) sequentially. The reaction mixture was refluxed at 110 °C overnight. After completion of the reaction, the mixture was cooled to room temperature and extracted with ethyl acetate (3 x 50 mL). The organic layers were combined, washed with saturated sodium chloride solution (2 x 50 mL) and dried over anhydrous sodium sulfate. After filtration, the organic phase was concentrated under reduced pressure to give the crude product. The crude product was purified by silica gel column chromatography (230-400 mesh) with 5% ethyl acetate/hexane mixture as eluent, the target component was collected, and 1-phenylcyclopropanecarboxylic acid was obtained as a colorless solid after concentration under reduced pressure (4.35 g, 50% yield).

[References]

[1] Pharmaceutical Chemistry Journal, 1980, vol. 14, # 2, p. 114 - 118
[2] Khimiko-Farmatsevticheskii Zhurnal, 1980, vol. 14, # 2, p. 40 - 45
[3] European Journal of Medicinal Chemistry, 1991, vol. 26, # 2, p. 125 - 128
[4] Patent: WO2012/12410, 2012, A2. Location in patent: Page/Page column 46-47
[5] Journal of Organic Chemistry, 1959, vol. 24, p. 616,618, 619
Spectrum DetailBack Directory
[Spectrum Detail]

1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2)MS
1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2)1HNMR
1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2)IR1
1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2)IR2
1-Phenyl-1-cyclopropanecarboxylic acid(6120-95-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

1-Phenyl-1-cyclopropanecarboxylic acid, 97%(6120-95-2)
[Alfa Aesar]

1-Phenylcyclopropanecarboxylic acid, 97%(6120-95-2)
[Sigma Aldrich]

6120-95-2(sigmaaldrich)
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