기본 정보
- CAS
63676-22-2- 표준 SMILES
Oc1ccc(-c2cc3ccc(O)cc3s2)cc1- InChIKey
MDGWZLQPNOETLH-UHFFFAOYSA-N- 분자식
- C14H10O2S
- 평균 분자량
- 242.29 g/mol
- 단동위원소 질량
- 242.04015056
이름 및 식별자
- 우선 이름
- 2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol
- IUPAC
- 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
- 현지명
- 2-(4-히드록시페닐)벤조[b]티오펜-6-올
- 영어명
- 2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol
- 분자식
- C14H10O2S
- 분자량
- 242.29
이름 및 동의어
2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol2-(4-hydroxyphenyl)-1-benzothiophene-6-olEC 691-840-26-HYDROXY-2-(4-HYDROXYPHENYL)-BENZO(B)THIOPHENE2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiopheneRefChem:457804691-840-263676-22-2RALOXIFENE CORE2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
이름 더 보기
2-(4-히드록시페닐)벤조[b]티오펜-6-올Raloxifene Impurity 4Raloxifene InterMediateBenzo[b]thiophene-2,6-diolBTC (Estrogen receptor modulator 1)2-(4-Hydroxyphenyl)benzothiophene-6-ol
Estrogen receptor modulator 1MFCD166194902-(4-HYDROXYPHENYL)-BENZO[B]THIOPHENE-6-OLUNII-8ZK5PJ1CM32-(4-hydroxyphenyl)benzothiophen-6-ol8ZK5PJ1CM3CHEMBL4316982-(4-Hydroxyphenyl)benzo(b)thiophene-6-ol
데이터베이스 식별자
- CAS
63676-22-2- PubChem CID
- 445920
- DTXSID
DTXSID70332204- ChEMBL
CHEMBL431698- UNII
- 8ZK5PJ1CM3
- EC Number
- 691-840-2
- Nikkaji
- J2.310.147E
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 68.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 263
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 295 °C · 295 °C(dec.)
- 끓는 점
- 477 · 477.0±30.0 °C(Predicted)
- 밀도
- 1.383 · 1.383
- 저장 조건
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.32 · 9.32±0.15(Predicted)
- 색상
- 페일 그레이
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports.
Danger
H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Cease Manufacture Update: 29-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17250
Hazard Classes and CategoriesAcute Tox. 4 (20%)
안전 데이터
- HS 번호
- 2934.99.4400
화학 및 산업
응용 분야
용도2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol is used in the synthesis of Raloxifene (R100000) an estrogen receptor modulator.
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