CAS 114772-54-2 4'-(Bromomethyl)-2-cyanobiphenyl (HCID 1501912)

Namen und Bezeichner

Bevorzugter Name: 4'-(Bromomethyl)-2-cyanobiphenyl
IUPAC: 2-[4-(bromomethyl)phenyl]benzonitrile
Englischer Name: 4-Bromomethyl-2-cyanobiphenyl
Summenformel: C14H10BrN
Molmasse: 272.14

Namen und Synonyme

114772-54-24'-Bromomethyl-2-cyanobiphenyl4'-(bromomethyl)-[1,1'-biphenyl]-2-carbonitrile4'-(Bromomethyl)-2-cyanobiphenyl4'-Bromomethylbiphenyl-2-carbonitrile[1,1'-Biphenyl]-2-carbonitrile, 4'-(bromomethyl)-2-(4-bromomethylphenyl)benzonitrileUI5JR3K10F(Bromomethylphenyl-4')-2 benzonitrileDTXSID30363559EC 601-327-72-cyano-4'-(bromomethyl)biphenyl

Weitere Namen anzeigen

Br-OTBN4-Bromoethyl-2-cyanobiphenylIrbesartan BroMo Cyano IMpurityValsartan Impurity 7Valsartan impurity 104-BroMoMethyl-2-cyanophenylOTBNBR

4-(bromomethyl)-2'-cyanobiphenyl2-(4'-BROMOMETHYLPHENYL)BENZONITRILE4'-(bromomethyl)(1,1'-biphenyl)-2-carbonitrile4'-(bromomethyl)[1,1'-biphenyl]-2-carbonitrile(1,1'-BIPHENYL)-2-CARBONITRILE, 4'-(BROMOMETHYL)-4'-(bromomethyl)-(1,1'-biphenyl)-2-carbonitrileRefChem:505917DTXCID70314606

Datenbank-Bezeichner

CAS: 114772-54-2
PubChem CID: 1501912
DTXSID: DTXSID30363559
UNII: UI5JR3K10F
EC Number: 425-280-5、601-327-7
Nikkaji: J1.637.709K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 259

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-128 °C (lit.)
Siedepunkt: 413.2 · 413.2±38.0 °C(Predicted)
Dichte: 1.43 · 1.43±0.1 g/cm3(Predicted)
Dampfdruck: 0.1 · 0.1-0.2Pa at 20-25℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
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 · 3.2
CAS Datenbank: 114772 · 114772-54-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 05-08-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/2706

Status: Active Update: 31-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11908

Hazard Classes and Categories · 2 Einträge

Skin Sens. 1 (97.6%)

Acute Tox. 4 (20%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-50/53-43
hazard_code: Xi,Xn,N
hazard_note: Irritant
safety_code: 26-36/37-36/37/39-61-60
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-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].

Verwenden4-Bromomethyl-2-cyanobiphenyl used in protein-binding studies of quinoxaline angiotensin II receptor antagonists.