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

이름 및 식별자

우선 이름: 4'-(Bromomethyl)-2-cyanobiphenyl
IUPAC: 2-[4-(bromomethyl)phenyl]benzonitrile
영어명: 4-Bromomethyl-2-cyanobiphenyl
분자식: C14H10BrN
분자량: 272.14

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 259

물리화학적 성질

녹는점: 125 · 125-128 °C (lit.)
끓는 점: 413.2 · 413.2±38.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
증기압: 0.1 · 0.1-0.2Pa at 20-25℃
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
수용성: 물에 불용성
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
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

화학적 성질

4-Bromomethyl-2-cyanobiphenyl is Cream powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 2건

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 · 2건

Skin Sens. 1 (97.6%)

Acute Tox. 4 (20%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38-50/53-43
hazard_code: Xi,Xn,N
safety_code: 26-36/37-36/37/39-61-60
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요4-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].

용도4-Bromomethyl-2-cyanobiphenyl used in protein-binding studies of quinoxaline angiotensin II receptor antagonists.