CAS 238749-50-3 ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate (HCID 13164349)

기본 정보

CAS: 238749-50-3
표준 SMILES: CCOC(=O)c1cc2sc(Br)cc2[nH]1
InChIKey: KXGSKTSSCQBDOA-UHFFFAOYSA-N
분자식: C9H8BrNO2S
평균 분자량: 274.14 g/mol
단동위원소 질량: 272.9459116

이름 및 식별자

우선 이름: ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
IUPAC: ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
현지명: 에틸2-브로모-4H-티에노[3,2-b]피롤-5-카르복실레이트
영어명: ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate
분자식: C9H8BrNO2S
분자량: 274.14

이름 및 동의어

ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate238749-50-3MFCD15730638Ethyl2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate2-Bromo-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl esterEthyl 2-bromo-4H-thieno-[3,2-b]pyrrole-5-carboxylateEthyl 2-bromo-4H-thieno[32-b]pyrrole-5-carboxylateKXGSKTSSCQBDOA-UHFFFAOYSA-NKXGSKTSSCQBDSCHEMBL1244590DTXSID60524070AKOS015936250

이름 더 보기

에틸2-브로모-4H-티에노[3,2-b]피롤-5-카르복실레이트Ethyl2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate,95%4H-Thieno[3,2-b]pyrrole-5-carboxylic acid, 2-bromo-, ethyl e...4H-Thieno[3,2-b]pyrrole-5-carboxylic acid, 2-bromo-, ethyl ester

CS-W022655DS-15417SY042556DB-370224F412033ethyl 2-bromo-4H-thieno [3.2-b] pyrrole-5-carboxylateethyl 2-bromo-4H-thieno [3.2-b]pyrrole-5-carboxylate2-bromothieno[3,2-b]-pyrrole-5-carboxylic acid ethyl ester

데이터베이스 식별자

CAS

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 70.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 239

물리화학적 성질

끓는 점: 398.8 · 398.8±37.0 °C(Predicted)
밀도: 1.692 · 1.692±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 13.72 · 13.72±0.30(Predicted)
수용성: 물에 거의 용해되지 않습니다.
InChI: InChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-5(11-6)4-8(10)14-7/h3-4,11H,2H2,1H3
InChIKey: KXGSKTSSCQBDOA-UHFFFAOYSA-N
SMILES: N1C(C(OCC)=O)=CC2SC(Br)=CC1=2