기본 정보
- CAS
113893-08-6- 표준 SMILES
OB(O)c1csc2ccccc12- InChIKey
QVANIYYVZZLQJP-UHFFFAOYSA-N- 분자식
- C8H7BO2S
- 평균 분자량
- 178.02 g/mol
- 단동위원소 질량
- 178.0259808
이름 및 식별자
- 우선 이름
- (1-Benzothiophen-3-yl)boronic acid
- IUPAC
- 1-benzothiophen-3-ylboronic acid
- 현지명
- 티아나프텐-3-붕소산
- 영어명
- Benzothiophene-3-boronic acid
- 분자식
- C8H7BO2S
- 분자량
- 178.02
이름 및 동의어
(1-benzothiophen-3-yl)boronic acidRefChem:392028808-005-7113893-08-6Benzothiophene-3-boronic acidbenzo[b]thiophen-3-ylboronic acid1-benzothiophen-3-ylboronic acidBenzo[b]thien-3-ylboronic acidBenzo[b]thiophene-3-boronic acidBoronic acid, B-benzo[b]thien-3-yl-Thianaphthene-3-boronic acidMFCD01114669
이름 더 보기
티아나프텐-3-붕소산AKOS BRN-0283Benzo[b]thien-3-yLASDI-INTER 500027787Thianaphthen-3-ylboronic acidBenzo[b]thiophen-3-ylboronicaciBenzothiophene-3-ylboronic acid
Benzothiophen-3-ylboronic Acid1-BENZOTHIEN-3-YLBORONIC ACIDBenzothiophene-3- boronic acidCHEMBL342173Boronic acid, benzo[b]thien-3-yl-1-Benzothiophene-3-boronic acidSCHEMBL9024benzo[b]thiophene3-boronic acid
데이터베이스 식별자
- CAS
113893-08-6- PubChem CID
- 2776344
- DTXSID
DTXSID30380004- ChEMBL
CHEMBL342173- EC Number
- 808-005-7
- Nikkaji
- J1.800.109H
물성
구조 계산 물성
- 극성 표면적
- 68.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 165
물리화학적 성질
- 녹는점
- 225 · 225-230 °C(lit.)
- 끓는 점
- 390.2 · 390.2±34.0 °C(Predicted)
- 밀도
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 8.29 · 8.29±0.30(Predicted)
- 색상
- White to Light yellow to Light orange
- InChI
- InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
- InChIKey
- QVANIYYVZZLQJP-UHFFFAOYSA-N
- SMILES
- B(C1=CSC2=CC=CC=C21)(O)O
안전 및 규제
안전 데이터
- wgk
- 3
- HS 번호
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Benzo[b]thien-3-ylboronic acid can be used:To prepare thienyl substitutedpyrimidine derivatives as potent antimycobacterialcompounds.To prepare 3-O-protected 17-heteroaryl-3-hydroxyestra-1,3,5,16-tetraene-16-carbaldehyde, which in turn is used for the synthesis of heteroarenes-annelated estranes.As a substrate in the study of metal-free coupling reactions of allylic alcohols with heteroaryl boronic acids.As a starting material for the preparation of thienyl based quinoline and pyridine ligands, which are further used to synthesize platinum complexes.
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