기본 정보
- 표준 SMILES
COC(=O)c1scc(Br)c1O- InChIKey
UFTXASQYKJFRKI-UHFFFAOYSA-N- 분자식
- C6H5BrO3S
- 평균 분자량
- 237.07 g/mol
- 단동위원소 질량
- 235.91427712
이름 및 식별자
- 우선 이름
- Methyl 4-bromo-3-hydroxythiophene-2-carboxylate
- IUPAC
- methyl 4-bromo-3-hydroxythiophene-2-carboxylate
- 현지명
- 메틸4-브로모-3-하이드록시티오펜-2-카복실레이트
- 영어명
- METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE
- 분자식
- C6H5BrO3S
- 분자량
- 237.07
이름 및 동의어
methyl 4-bromo-3-hydroxythiophene-2-carboxylate95201-93-7DTXSID30380589RefChem:355621DTXCID10331615MFCD000520812-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-, methyl esterAKOS005067760methyl4-bromo-3-hydroxythiophene-2-carboxylateMethyl 4-bromo-3-hydroxy-2-thiophenecarboxylate2-Thiophenecarboxylicacid,4-bromo-3-hydroxy-,methyl esterMethyl-3-hydroxy-4-b
이름 더 보기
메틸4-브로모-3-하이드록시티오펜-2-카복실레이트Methyl-4-bromo-3-hydroxythophene2-carboxylateMethyl 4-bromo-3-hydroxythiophene-3-carboxylatemethyl 3-hydroxy-4-bromo-2-thiophenecarboxylatemethyl-3-hydroxy-4-bromo thiophen-2-carboxylate(4-bromo-3-oxo-2-thiophenylidene)-methoxymethanolate4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTERMETHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE ISO 9001:2015 REACH
Maybridge1_0040124-Bromo-3-hydroxy-2-(methoxycarbonyl)thiopheneSCHEMBL1760863HMS552O08UFTXASQYKJFRKI-UHFFFAOYSA-NVDA20193SBB053878CCG-240049
데이터베이스 식별자
- CAS
95201-93-7- PubChem CID
- 2777611
- DTXSID
DTXSID30380589- Nikkaji
- J284.778G
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 74.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 164
물리화학적 성질
- 녹는점
- 79 · 79-80°C
- 끓는 점
- 247.9 · 247.9±35.0℃ (760 Torr)
- 밀도
- 1.803 · 1.803±0.06 g/cm3 (20 ºC 760 Torr)
- 인화점
- 103.7 · 103.7±25.9℃
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 7.93 · 7.93±0.15(Predicted)
- 수용성
- 0.95 g/L · 물에 난용성 0.95 g/L @ 25°C.
- InChI
- InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3
- InChIKey
- UFTXASQYKJFRKI-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)SC=C(Br)C=1O
안전 및 규제
안전 데이터
- HS 번호
- 2934999090
- risk_code
- 36/37/38
- safety_code
- 26-37/39
화학 및 산업
응용 분야
용도The synthesis of the thienopyranone scaffold began with the alkylation of methyl 4-bromo-3-hydroxythiophene-2-carboxylate with N-acetylmorpholine.
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