4'-Methyl-2-cyanobiphenyl
- CAS NO.:114772-53-1
- Empirical Formula: C14H11N
- Molecular Weight: 193.24
- MDL number: MFCD00151805
- EINECS: 422-310-9
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-01 18:09:03
What is 4'-Methyl-2-cyanobiphenyl?
Chemical properties
White crystalline powder
The Uses of 4'-Methyl-2-cyanobiphenyl
4'-Methylbiphenyl-2-carbonitrile is an intermediate in the synthesis of glycogen synthase kinase-3 inhibitors with a selective sting for glycogen synthase kinase 3α.
Synthesis
4'-Methyl-2-cyanobiphenyl is prepared by the reaction of o-cyanobromobenzene and potassium (4-methylphenyl)trifluoroborate. The specific synthesis steps are as follows:
General procedure: A mixture of aryl halide (0.5 mmol), potassium aryltrifluoroborate (0.6 mmol), K2CO3 (1.0 mmol), Pd/C (5%; 0.5 mol%), ethanol (3 mL), and distilled water (1 mL) was stirred at 80 °C in air for the time indicated.
The reaction mixture was added to brine (15 mL) and extracted with ethyl acetate (4×15 mL).
The organic solvent was removed under vacuum, and the product was isolated by short-column chromatography.
Properties of 4'-Methyl-2-cyanobiphenyl
Melting point: | 49 °C |
Boiling point: | >320°C |
Density | 1,17 g/cm3 |
vapor pressure | 0.014Pa at 20℃ |
Flash point: | >320°C |
storage temp. | Sealed in dry,Room Temperature |
solubility | Chloroform (Slightly), Methanol (Slightly) |
form | Crystalline Powder |
color | Off-white to beige |
BRN | 3605954 |
InChI | InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3 |
CAS DataBase Reference | 114772-53-1(CAS DataBase Reference) |
NIST Chemistry Reference | Benzonitrile, 2-(4-methylphenyl)-(114772-53-1) |
Safety information for 4'-Methyl-2-cyanobiphenyl
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 Health Hazard GHS08 Environment GHS09 |
GHS Hazard Statements |
H302:Acute toxicity,oral H312:Acute toxicity,dermal H313:Acute toxicity,dermal H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H361:Reproductive toxicity H372:Specific target organ toxicity, repeated exposure H401:Hazardous to the aquatic environment, acute hazard H411:Hazardous to the aquatic environment, long-term hazard |
Precautionary Statement Codes |
P201:Obtain special instructions before use. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P405:Store locked up. P501:Dispose of contents/container to..… |
Computed Descriptors for 4'-Methyl-2-cyanobiphenyl
InChIKey | ZGQVZLSNEBEHFN-UHFFFAOYSA-N |
SMILES | C1(C2=CC=C(C)C=C2)=CC=CC=C1C#N |
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