기본 정보
- CAS
29668-44-8- 표준 SMILES
O=Cc1ccc2c(c1)OCCO2- InChIKey
CWKXDPPQCVWXAG-UHFFFAOYSA-N- 분자식
- C9H8O3
- 평균 분자량
- 164.16 g/mol
- 단동위원소 질량
- 164.04734412
개요
2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.
이름 및 식별자
- 우선 이름
- 2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde
- IUPAC
- 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
- 현지명
- 1,4-벤조디옥산-6-카르복스알데하이드
- 영어명
- 1,4-Benzodioxan-6-carboxaldehyde
- 분자식
- C9H8O3
- 분자량
- 164.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
29668-44-8- PubChem CID
- 248127
- DTXSID
DTXSID00952131- ChEBI
CHEBI:137382- UNII
- 92TK3MD2XP
- EC Number
- 249-763-3
- Nikkaji
- J236.428J
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 169
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 50 · 50-52 °C(lit.)
- 끓는 점
- 105 °C15 · 105 °C15 mm Hg(lit.)
- 밀도
- 1.2132 · 1.2132 (rough estimate)
- 굴절률
- 1.538 · 1.5380 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올의 용해도는 거의 투명합니다.
- 물리적 상태
- 덩어리와 가루
- 색상
- 옐로우-베이지
- InChI
- InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
- InChIKey
- CWKXDPPQCVWXAG-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(C=O)C=C2OCC1
화학적 성질
Yellowish-beige powder and chunks
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- HS 번호
- 29329990
- hazard_code
- Xi
- safety_code
- 24/25
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요1,4-benodioxan-6-carboxaldehyde is a kind of aldehyde derivative. It is a useful intermediate in organic synthesis. It can be used as the building bock of the manufacturing tetrahydroisoquinoliones and benzofuran analog (a inhibitor of cAMP-specific phosphodiesterase type IV). It can also be used as an intermediate during the manufacturing of some novel Dopamine D3 and D4 receptor antagonists. It can also be used as the initial material for the manufacturing of some novel chalcone analogues that exhibit strong anti-tumor activity and low toxic side effects.
용도1,4-Benzodioxan-6-carboxaldehyde finds its uses as building block in the synthesis of tetrahydroisoquinolinones, in the preparation of benzofuran analog, a potential inhibitor of CAMP-specific phosphodiesterase type IV, in the synthesis of (5Z)-5-(2,3-dihydro-1,4-benzodioxan-6-ylmethylene)-1-methyl-2-thioxoimidazolidin-4-one. It was screened as a fragment for inhibitors of PDEA using enthalpy arrays and X-ray crystallography. 1,4-Benzodioxane-6-carboxaldehyde have also been used as an intermediate in the synthesis of a new class of Dopamine D3 and D4 receptor antagonists.
상·하류 제품 정보
상류 원료
하류 제품
공급사101 곳
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