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

基本情報

CAS: 114772-54-2
標準SMILES: N#Cc1ccccc1-c1ccc(CBr)cc1
InChIKey: LFFIEVAMVPCZNA-UHFFFAOYSA-N
分子式: C14H10BrN
平均分子量: 272.14 g/mol
単同位体質量: 270.99966142

名称と識別子

優先名称: 4'-(Bromomethyl)-2-cyanobiphenyl
IUPAC: 2-[4-(bromomethyl)phenyl]benzonitrile
現地名: 4'-ブロモメチル-2-シアノビフェニル
英語名: 4-Bromomethyl-2-cyanobiphenyl
分子式: C14H10BrN
分子量: 272.14

名称と別名

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

名称をさらに表示

4'-ブロモメチル-2-シアノビフェニル4’-ブロモメチル-2-シアノビフェニル4ブロモメチル2シアノビフェニル4'-ブロモメチル-2-ビフェニルカルボニトリル臭化物４’（ブロモメチル）ビフェニル２カルボニトリル2-シアノ-4'-ブロモメチルビフェニル4'-ブロモメチルビフェニル-2-カルボニトリル4’-（ブロモメチル）ビフェニル-2-カルボニトリル4′-ブロモメチル-2-ビフェニルカルボニトリル4'-ブロモメチル-2-ビフェニルカルボニトリル4′-(ブロモメチル)-2-ビフェニルカルボニトリル4'-(ブロモメチル)-[1,1'-ビフェニル]-2-カルボニトリル4′-(ブロモメチル)ビフェニル-2-カルボニトリル4′-ブロモメチルビフェニル-2-カルボニトリル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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.8
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 259

物理化学的性質

融点: 125 · 125-128 °C (lit.)
沸点: 413.2 · 413.2±38.0 °C(Predicted)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
蒸気圧: 0.1 · 0.1-0.2Pa at 20-25℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
水溶解度: Insoluble in water
溶解性: Acetonitrile (Slightly), Chloroform (Slightly)
外見: powder to crystal
色: 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 データベース: 114772 · 114772-54-2(CAS DataBase Reference)

化学的性質

化学的特性4-Bromomethyl-2-cyanobiphenyl is Cream powder

安全と法規制

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 2 件

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 件

Skin Sens. 1 (97.6%)

Acute Tox. 4 (20%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-50/53-43
安衛法: 変異原性物質
hazard_code: Xi,Xn,N
hazard_note: Irritant
safety_code: 26-36/37-36/37/39-61-60
hazard_class: 6.1
毒劇物取締法: 劇物
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明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].

使用4-Bromomethyl-2-cyanobiphenyl used in protein-binding studies of quinoxaline angiotensin II receptor antagonists.