| Identification | More | [Name]
1-Cyano-1-cyclopropanecarboxylic acid | [CAS]
6914-79-0 | [Synonyms]
1-CYANO-1-CYCLOPROPANECARBOXYLIC ACID
1-CYANOCYCLOPROPANECARBOXYLIC ACID
TIMTEC-BB SBB006670
1-Cyanocyclopropane-1-carboxylic acid
1-CYANO-1-CYCLOPROPANECARBOXYLIC ACID, 9 7% | [Molecular Formula]
C5H5NO2 | [MDL Number]
MFCD00190651 | [Molecular Weight]
111.1 | [MOL File]
6914-79-0.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light brown crystalline powder | [Melting point ]
140 °C (lit.) | [Boiling point ]
142 °C | [density ]
1.3113 (rough estimate) | [refractive index ]
1.4260 (estimate) | [storage temp. ]
Sealed in dry,2-8°C | [pka]
2.31±0.20(Predicted) | [InChI]
1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8) | [InChIKey]
KSJJMSKNZVXAND-UHFFFAOYSA-N | [SMILES]
OC(=O)C1(CC1)C#N | [CAS DataBase Reference]
6914-79-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
C | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R34:Causes burns. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S27:Take off immediately all contaminated clothing .
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) .
S25:Avoid contact with eyes . | [RIDADR ]
UN 3261 8/PG 2
| [WGK Germany ]
3
| [HazardClass ]
8 | [PackingGroup ]
III | [HS Code ]
29269090 | [Storage Class]
8A - Combustible corrosive hazardous materials | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Dam. 1
Skin Corr. 1B |
| Hazard Information | Back Directory | [Chemical Properties]
white to light brown crystalline powder | [Uses]
1-Cyano-1-cyclopropanecarboxylic acid may be used in the synthesis of amidine-based nanomolar sphingosine kinase1 subtype-selective inhibitors. | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 40, p. 2969, 1975 DOI: 10.1021/jo00908a030 | [General Description]
1-Cyano-1-cyclopropanecarboxylic acid (1-Cyanocyclopropanecarboxylic acid) is a substituted cyclopropane. It is the intermediate formed during homoconjugate addition of nucleophiles to cyclopropane-1,1-dicarboxylate derivative. | [Synthesis]
General procedure for the synthesis of 1-cyano-1-cyclopropanecarboxylic acid from methyl 1-cyanocyclopropanecarboxylate: KOH (13.78 g, 85%, 209 mmol) was dissolved in 80 mL of ethanol, and then this solution was added to a 100 mL ethanol solution of methyl 1-cyano-1-cyclopropanecarboxylate (25.64 g, 205 mmol), and the reaction was stirred for 1 hour. After completion of the reaction, the mixture was evaporated and concentrated, dissolved in 200 mL of water and the aqueous phase was washed with 30 mL of chloroform. Subsequently, the aqueous phase was acidified with hydrochloric acid to pH=1. 30 g of NaCl was added to the acidified mixture, followed by 6 extractions with 50 mL of chloroform. All organic layers were combined, dried with anhydrous MgSO4 and finally the solvent was evaporated under vacuum to afford the target product 1-cyano-1-cyclopropanecarboxylic acid (20.60 g, 90% yield). The product was characterized by 1H NMR (200 MHz, DMSO-d6): δ 1.73 (m, 4H), 11.08 (s, 1H). | [References]
[1] Tetrahedron, 2013, vol. 69, # 16, p. 3495 - 3505 |
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