5,6,7,8-Tetrahydroisoquinoline

HCID 119010

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 36556-06-6
표준 SMILES: c1cc2c(cn1)CCCC2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
분자식: C9H11N
평균 분자량: 133.19 g/mol
단동위원소 질량: 133.08914935

이름 및 식별자

우선 이름: 5,6,7,8-Tetrahydroisoquinoline
IUPAC: 5,6,7,8-tetrahydroisoquinoline
영어명: 5,6,7,8-TETRAHYDROISOQUINOLINE
분자식: C9H11N
분자량: 133.19

이름 및 동의어

5,6,7,8-Tetrahydroisoquinoline36556-06-65,6,7,8-Tetrahydro-isoquinolineEINECS 253-098-4DTXSID40190050RefChem:101098DTXCID50112541253-098-4HTMGQIXFZMZZKD-UHFFFAOYSA-NInChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4HMFCD00012168Isoquinoline, 5,6,7,8-tetrahydro-

이름 더 보기

5,6,7,8-Tetrahydroisoquinoline 95%3,4-CYCLOHEXENOPYRIDINEIsoquinoline,5,6,7,8-tetrahydro-5,6,7,8-TETRAHYDROISOQUINOLINE 98+%5,6,7,8-TETRAHYDROISOQUINOLINE ISO 9001：2015 REACH4-(1-pyrrolidinyl)-1-(3-thiophenyl)-1-butanol hydrochloride

SCHEMBL28211BDBM50369456AKOS000121445SB368515,6,7,8-Tetrahydroisoquinoline, 95%SY029025CS-0114104T1230

데이터베이스 식별자

CAS: 36556-06-6
PubChem CID: 119010
DTXSID: DTXSID40190050
ChEMBL: CHEMBL121919
EC Number: 253-098-4
Nikkaji: J28.303G

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 12.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 111

물리화학적 성질

녹는점: 146.5 °C · 146.5°C
끓는 점: 106 · 106-108 °C13 mm Hg(lit.)
밀도: 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.545(lit.)
인화점: 212 °F · 212 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 6.37 · 6.37±0.20(Predicted)
물리적 상태: 액체
색상: 맑은 연한 노란색
InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
SMILES: C1C2=C(CCCC2)C=CN=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29334900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도5,6,7,8-Tetrahydroisoquinoline was used in total synthesis of (±)-desoxycodeine-D. It was also used in the synthesis of 7,8-dihydroisoquinolin-5(6H)-one.

일반 설명Reduction of 5,6,7,8-tetrahydroisoquinoline with sodium in ethanol gives trans-decahydroquinolines. 5,6,7,8-Tetrahydroisoquinoline is also referred as Bz-tetrahydroisoquinoline.