5-브로모-티오펜-2-카르복실산메틸에스테르

Methyl 5-bromothiophene-2-carboxylate

HCID 605713

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 62224-19-5
표준 SMILES: COC(=O)c1ccc(Br)s1
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
분자식: C6H5BrO2S
평균 분자량: 221.07 g/mol
단동위원소 질량: 219.9193625

이름 및 식별자

우선 이름: Methyl 5-bromothiophene-2-carboxylate
IUPAC: methyl 5-bromothiophene-2-carboxylate
현지명: 5-브로모-티오펜-2-카르복실산메틸에스테르
영어명: 5-Bromo-thiophene-2-carboxylic acid methyl ester
분자식: C6H5BrO2S
분자량: 221.07

이름 및 동의어

methyl 5-bromothiophene-2-carboxylate62224-19-5DTXSID40345588RefChem:816990DTXCID80296661800-164-0Methyl 5-bromo-2-thiophenecarboxylate5-Bromo-thiophene-2-carboxylic acid methyl ester5-Bromo-thiophene-2-carboxylic acid methylesterMFCD03233845METHYL 2-BROMOTHIOPHENE-5-CARBOXYLATESCHEMBL70702

이름 더 보기

5-브로모-티오펜-2-카르복실산메틸에스테르5-broMo-Methyl 2-broMothiophene-5...2-Bromo-5-(methoxycarbonyl)thiophene

5-Bromothiophene-2-carboxylic acid methyl ester5-Bromo--thiophene-2-carboxylic acid methyl esterCS-B0140AKOS003300574B62452-THIOPHENECARBOXYLIC ACID, 5-BROMO-, METHYL ESTER5-bromo-2-thiophenecarboxylic acid methyl ester2-bromo-5-methoxycarbonylthiophene

데이터베이스 식별자

CAS: 62224-19-5
PubChem CID: 605713
DTXSID: DTXSID40345588
EC Number: 800-164-0
Nikkaji: J1.360.593I

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 87 · 87-88℃
끓는 점: 251.9 · 251.9±20.0 °C(Predicted)
밀도: 1.662 · 1.662±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(Br)=CC=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2932990090

화학 및 산업

응용 분야 · 1건

용도Methyl 5-Bromo-2-thiophenecarboxylate is used as a reagent in the synthesis of trisubstituted isoxazole derivatives which are novel nonsteroidal antagonists of Farnesoid X Receptor (FXR). FXR plays an important role in regulation of cholesterol, lipid and glucose metabolism.