기본 정보
- CAS
13618-91-2- 표준 SMILES
c1cc2c([nH]1)CCCC2- InChIKey
KQBVVLOYXDVATK-UHFFFAOYSA-N- 분자식
- C8H11N
- 평균 분자량
- 121.18 g/mol
- 단동위원소 질량
- 121.08914936
이름 및 식별자
- 우선 이름
- 4,5,6,7-Tetrahydroindole
- IUPAC
- 4,5,6,7-tetrahydro-1H-indole
- 현지명
- 4,5,6,7-테트라하이드로 인돌
- 영어명
- 4,5,6,7-TETRAHYDROINDOLE
- 분자식
- C8H11N
- 분자량
- 121.18
이름 및 동의어
4,5,6,7-TetrahydroindoleRefChem:507580624-521-34,5,6,7-Tetrahydro-1H-indole13618-91-21H-Indole, 4,5,6,7-tetrahydro-MFCD00012134NSC122455NSC-122455AS-50369P10023Q27461810
이름 더 보기
4,5,6,7-테트라하이드로인돌Cyclohex[b]pyrrole4,5,6,7-Tetrahydroindole 98%4,5,6,7-TETRAHYDROINDOLE 98+%
2,3-TetramethylenepyrroleNSC 122455Benzaldehyde,4-amino-3-methoxy-(9Cl)FT-0600350SCHEMBL13511SCHEMBL19911SCHEMBL493822SCHEMBL493823
데이터베이스 식별자
- CAS
13618-91-2- PubChem CID
- 97429
- DTXSID
DTXSID80159727- EC Number
- 624-521-3、919-829-2
- Nikkaji
- J407.033J
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 15.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 101
물리화학적 성질
- 녹는점
- 53 · 53-57 °C(lit.)
- 끓는 점
- 64 °C · 64 °C(Press: 0.1 Torr)
- 밀도
- 1.057 · 1.057±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 18.03 · 18.03±0.20(Predicted)
- BRN
- 108853 · 108853
- InChI
- InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2
- InChIKey
- KQBVVLOYXDVATK-UHFFFAOYSA-N
- SMILES
- N1C2=C(CCCC2)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933998090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- F 고인화성물질
- 1-10
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4,5,6,7-Tetrahydroindole was used as reactant in:synthesis of ethyl 3-(4,5,6,7-tetrahydroindol-2-yl)-2-propynoatepreparation of BODIPY dyesN-alkylation with chloromethyloxiranepreparation of hydroindolepropynoate by chemo- and regioselective solvent-free ethynylationpalladium- and copper-free cross-coupling of halopropynoatespreparation of carbonylalkenyl indoles via coupling with dicarbonyl compounds1:2 annelation of 4,5,6,7-tetrahydroindole with 1-benzoyl-2-phenylacetylene
일반 설명4,5,6,7-Tetrahydroindoles, due to their easy aromatization, are good intermediates to synthesize indoles. 4,5,6,7-Tetrahydroindole on condensation with cyanoacetate leads to 1-ethylthio-2-cyano-4,5,6,7-tetrahydrocyclohexa-[c]-3H-pyrrolizin-3-one.
공급사58 곳
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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