4-Bromomethyl-2-cyanobiphenyl

Bezeichnung:4-Bromomethyl-2-cyanobiphenyl

CAS-Nr114772-54-2

Englisch Name:4-Bromomethyl-2-cyanobiphenyl

CBNumberCB2685168

SummenformelC14H10BrN

Molgewicht272.14

MOL-Datei114772-54-2.mol

4-Bromomethyl-2-cyanobiphenyl physikalisch-chemischer Eigenschaften

Schmelzpunkt	125-128 °C (lit.)
Siedepunkt	413.2±38.0 °C(Predicted)
Dichte	1.43±0.1 g/cm3(Predicted)
Dampfdruck	0.1-0.2Pa at 20-25℃
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	Acetonitrile (Slightly), Chloroform (Slightly)
Wasserlöslichkeit	Insoluble in water
Aggregatzustand	powder to crystal
Farbe	White to Almost white
InChI	InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
InChIKey	LFFIEVAMVPCZNA-UHFFFAOYSA-N
SMILES	C1(C2=CC=C(CBr)C=C2)=CC=CC=C1C#N
LogP	3.2
CAS Datenbank	114772-54-2(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi,Xn,N
R-Sätze:	20/21/22-36/37/38-50/53-43
S-Sätze:	26-36/37-36/37/39-61-60
RIDADR	3439
WGK Germany	3
Hazard Note	Irritant
HazardClass	6.1
HS Code	29269090

Gefahreninformationscode (GHS)

4-Bromomethyl-2-cyanobiphenyl Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R20/21/22:Gesundheitsschädlich beim Einatmen,Verschlucken und Berührung mit der Haut.
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36/37:Bei der Arbeit geeignete Schutzhandschuhe und Schutzkleidung tragen.
S36/37/39:Bei der Arbeit geeignete Schutzkleidung,Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
Beschreibung
4-Bromomethyl-2-cyanobiphenyl is an important pharmaceutical intermediate and organic synthetic material used in the preparation of drugs of the sartan class such as azilsartan ester and temisartan. It is also used in the synthesis of other pyrazolines and related derivatives. In addition, recently reported studies on the role of 4-Bromomethyl-2-cyanobiphenyl in the determination of potential genotoxic impurities in temesartan using ESI-MS/MS technique and thermodynamic studies in different solvents^[1-2].
Chemische Eigenschaften
4-Bromomethyl-2-cyanobiphenyl is Cream powder
Verwenden
4-Bromomethyl-2-cyanobiphenyl used in protein-binding studies of quinoxaline angiotensin II receptor antagonists.
Synthese
4-Bromomethyl-2-cyanobiphenyl is synthesised using 2-cyano-4-methylbiphenyl as a raw material by chemical reaction. The specific synthesis steps are as follows:
A method for preparing dibromohydantoin-based normal temperature bromosartan biphenyl. Dissolve 10g 2-cyano-4-methylbiphenyl in 30mL dichloromethane and put it into syringe A tube; add 9g dibromo Hydantoin was dissolved in 30 mL of dichloromethane and put into the syringe B tube. Install the two syringes A and B on the flow syringe pump and assemble them. Set the flow rate of the two tubes A and B to 1.5 mL/min. Turn on the constant temperature water bath device, heat to 50°C, keep the temperature, turn on 4000K LED light with 475nm light for 30 minutes, and turn on the flow reactor at the same time. After the reaction is completed, add 15g of sodium bisulfite to the receiving product to quench, separate the liquids, remove the solvent by rotary evaporation of the organic phase, add isopropyl ether to recrystallize, filter with suction, and place the filter cake in an oven to obtain a pure product. The product 4-Bromomethyl-2-cyanobiphenyl has a purity of 90% and a yield of 94%.
Einzelnachweise
[1] MANIKANTH REDDY YARALA; Sowjanya G. Determination of Potential Genotoxic Impurities (Orthophenylene Diamine Dihydrochloride), 4'-Bromomethyl-2-Cyanobiphenyl, 4'(Dibromomethyl)[1,1'-Biphenyl]-2-Carbonitrile in Telmisartan by ESI-MS/MS.[J]. Journal of chromatographic science, 2023. DOI:10.1093/chromsci/bmab139.
[2] JINGXIANG YANG . Thermodynamics of 4’-bromomethyl-2-cyanobiphenyl in different solvents[J]. Journal of Chemical Thermodynamics, 2015. DOI:10.1016/j.jct.2014.12.002.

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