Decahydroisoquinoline (HCID 97812)

이름 및 식별자

우선 이름: Decahydroisoquinoline
IUPAC: 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
영어명: Decahydroisoquinoline
분자식: C9H17N
분자량: 139.24

이름 및 동의어

Decahydroisoquinoline6329-61-9PerhydroisoquinolineIsoquinoline, decahydro-Perhydroisoquinoline,c&tEINECS 228-702-4NSC 43479RefChem:131168228-702-4NENLYAQPNATJSU-UHFFFAOYSA-NMFCD000120961,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

이름 더 보기

Perhydroisoquinoline 96%perhydroisoquinoline(PHIQ)Decahydroisoquinoline Decahydroisoquinoline ISO 9001：2015 REACHdecahydroisoQUINOLINE:perhydroisoQUINOLINE

CIS-DECAHYDROISOQUINOLINE2744-08-33-azabicyclo[4.4.0]decaneNSC43479decahydroiso-quinolinePerhydroisoquinoline, 96%SCHEMBL5159SCHEMBL14772

데이터베이스 식별자

CAS: 6329-61-9
PubChem CID: 97812
DTXSID: DTXSID80902755
EC Number: 228-702-4
Nikkaji: J206.930J

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 12 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 111

실험 및 물리화학적 성질

Kovats Retention Index1520；1560

물리화학적 성질

녹는점: 180 °C · 180 °C
끓는 점: 211 · 211-214 °C(lit.)
밀도: 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4904(lit.)
인화점: 175 °F · 175 °F
저장 조건: 2 · 2-8°C, protect from light
용해도: 메탄올에 용해됨
물리적 상태: 투명한 액체
산도 계수 (pKa): 11.84 · 11.84±0.20(Predicted)
색상: Colorless to Light yellow to Light orange
InChI: InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2
InChIKey: NENLYAQPNATJSU-UHFFFAOYSA-N
SMILES: C1C2C(CCCC2)CCN1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 41 reports by companies from 4 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 (97.6%)

안전 데이터

wgk: 3
HS 번호: 2933.49.7000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Perhydroisoquinoline has been used in the synthesis of nelfinavir mesylate.

일반 설명Spectroscopic investigations of charge-transfer complexes of perhydroisoquinoline with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone, p-chloranil and 7,7′,8,8′-tetracyanoquinodimethane has been reported.