1,2,3,4-테트라하이드로카바졸

1,2,3,4-Tetrahydrocarbazole

HCID 13664CAS 942-01-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: XKLNOVWDVMWTOB-UHFFFAOYSA-N
분자식: C12H13N
평균 분자량: 171.24 g/mol
단동위원소 질량: 171.10479942

개요

structure in first source

이름 및 식별자

우선 이름: 1,2,3,4-Tetrahydrocarbazole
IUPAC: 2,3,4,9-tetrahydro-1H-carbazole
현지명: 1,2,3,4-테트라하이드로카바졸
영어명: 1,2,3,4-Tetrahydrocarbazole
분자식: C12H13N
분자량: 171.24

이름 및 동의어

2,3,4,9-Tetrahydro-1H-carbazole1,2,3,4-Tetrahydrocarbazole942-01-81H-Carbazole, 2,3,4,9-tetrahydro-2,3-Tetramethyleneindole2,3-Tetramethylene-1H-indoleCarbazole, 1,2,3,4-tetrahydro-8ZLK0TSX93DTXSID00240969NSC-17329RefChem:71315DTXCID80163460

이름 더 보기

1,2,3,4-테트라하이드로카바졸AKOS B029742AURORA 15341AKOS BBS-00002900IFLAB-BB F1918-0039TIMTEC-BB SBB0038451,2,3,4-TetrahydrocaOTAVA-BB BB7010090010

1234-THC213-385-7Tetrahydrocarbazole5,6,7,8-TetrahydrocarbazoleCARBAZOLE, 5,6,7,8-TETRAHYDRO-MFCD000049591H-Indole, 2,3-(1,4-butanediyl)-NSC 17329

데이터베이스 식별자

CAS: 942-01-8
PubChem CID: 13664
DTXSID: DTXSID00240969
ChEMBL: CHEMBL1911317
UNII: 8ZLK0TSX93
EC Number: 213-385-7
Nikkaji: J3.171.756F、J48.446F

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 15.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 190

실험 및 물리화학적 성질

PolymersNitrogen Compounds -> Amines, Polyaromatic

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP3.0

Physical DescriptionWhite or cream crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 118 · 118-120 °C (lit.)
끓는 점: 325 · 325-330 °C (lit.)
밀도: 1.1459 · 1.1459 (rough estimate)
굴절률: 1.6544 · 1.6544 (estimate)
인화점: 325 · 325-330°C
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 17.84 · 17.84±0.20(Predicted)
색상: White to Orange to Green
수용성: 물에 불용성. 메탄올에 대한 용해도(거의 투명함).
BRN: 133771 · 133771
InChI: 1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2
InChIKey: XKLNOVWDVMWTOB-UHFFFAOYSA-N
SMILES: C1CCc2c(C1)[nH]c3ccccc23
NIST: 1 H-Carbazole, · 1H-Carbazole, 2,3,4,9-tetrahydro-(942-01-8)

화학적 성질

beige crystalline powder

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 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Carbazole.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
rtecs: FE6300000
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1,2,3,4-Tetrahydrocarbazole can be used as a starting material to prepare: Spiro[cyclopentane-1,2′-indolin-3′-one] by photooxygenation. 9-Acyl-1,2,3,4-tetrahydrocarbazoles by N-acylation reactions. Carbazole via palladium-catalyzed asymmetric hydrogenation reaction.