CAS 288071-87-4 4,7-Bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole (HCID 22381654)

기본 정보

CAS: 288071-87-4
표준 SMILES: Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1
InChIKey: ZIIMIGRZSUYQGW-UHFFFAOYSA-N
분자식: C14H6Br2N2S3
평균 분자량: 458.2 g/mol
단동위원소 질량: 455.80599

이름 및 식별자

우선 이름: 4,7-Bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole
IUPAC: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
현지명: 4,7-비스(2-브로모-5-티에닐)-2,1,3-벤조티아디아졸
영어명: 4,7-Bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole
분자식: C14H6Br2N2S3
분자량: 458.21

이름 및 동의어

4,7-BIS(2-BROMO-5-THIENYL)-2,1,3-BENZOTHIADIAZOLERefChem:508193683-683-3288071-87-44,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzothiadiazole4,7-Bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole2,1,3-Benzothiadiazole, 4,7-bis(5-bromo-2-thienyl)-MFCD16619295C14H6Br2N2S3SCHEMBL680041SCHEMBL13902141

이름 더 보기

4,7-비스(2-브로모-5-티에닐)-2,1,3-벤조티아디아졸BT-2ThBrBromothiophene Benzothiadiazole2,1,3-Benzothiadiazole, 4,7-bis(5-broMo-2-thie2,1,3-Benzothiadiazole,4,7-bis(5-broMo-2-thienyl)-4,7-di-2′-(5′-broMo)-thienyl-2,1,3-benzothiadiazole4,7-bis(5-bromothiophen-2-yl)benzo-2,1,3-thiadiazole4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzothiadiazole >

DTXSID90625302ZIIMIGRZSUYQGW-UHFFFAOYSA-NAKOS016011667CS-W011563DS-6905SB66784AC-33742DA-18840

물성

구조 계산 물성

XLogP: 6.5
극성 표면적: 111 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 355

물리화학적 성질

녹는점: 245 to · 245.0 to 249.0 °C
끓는 점: 527.3 · 527.3±45.0 °C(Predicted)
밀도: 1.898 · 1.898
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): -1.63 · -1.63±0.50(Predicted)
물리적 상태: 고체
색상: Orange to Brown to Dark purple
InChI: InChI=1S/C14H6Br2N2S3/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
InChIKey: ZIIMIGRZSUYQGW-UHFFFAOYSA-N
SMILES: N1=C2C(C3SC(Br)=CC=3)=CC=C(C3SC(Br)=CC=3)C2=NS1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Eye Dam. 1 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 29349990
risk_code: 25-41
hazard_code: T
safety_code: 26-39-45
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

개요4,7-bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole is often used as an electron acceptor to synthesize donor–acceptor conjugated polymers. For example, it can be used as a high-purity monomer with 4-(4-((2-ethylhexyl)oxy)phenyl)-4H-dithieno[3,2-b:2′,3′-d]pyrrole (EPDP) through direct (hetero)arylation polymerization and using Pd(OAc)2 as a catalyst system to prepare donor-acceptor (D–A) conjugated polymers. This polymer can be used in the preparation of organic solar cells based on bulk-heterojunction (BHJ) structures[1].

상·하류 제품 정보

상류 원료

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

화합물 노트

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4,7-비스(2-브로모-5-티에닐)-2,1,3-벤조티아디아졸