4-메틸린돌

4-메틸린돌 · 4-METHYL-1H-INDOLE · 1H-Indole, 4-methyl- · 4-METHYINDOLE · 4-METLYLINDOLE · 4-METHYLINDOLE · AKOS JY2082555 · Indole, 4-methyl-

https://huagongshe.com/ko/chemical/85282

식별자 및 물리적 특성

CAS No.	16096-32-5
분자식	C9H9N
평균 분자량	131.17 g/mol
단동위원소 질량	131.07349929 g/mol
SMILES	Cc1cccc2[nH]ccc12
InChIKey	PZOUSPYUWWUPPK-UHFFFAOYSA-N
PubChem CID	85282
EC No.	240-262-5
DTXSID	DTXSID20167043
현지명	4-메틸린돌

화학 및 물리적 성질

XLogP	2.4
극성 표면적	15.8
수소 결합 공여자 수	1
수소 결합 수용자 수	0
회전 가능 결합 수	0
무거운 원자 수	10
형식 전하	0
복잡도	122
녹는점	5 °C
끓는 점	267 °C
밀도	1.062 g/mL at 25 °C(lit.)
굴절률	1.606-1.608
인화점	>230°C
저장 조건	Keep in dark place,Inert atmosphere,2-8°C
물리적 상태	녹은 후에 액체
pKa(산도 계수)	17.36±0.30(Predicted)
비중	1.062
색상	투명한 노란색에서 갈색까지
InChI	InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
InChIKey	PZOUSPYUWWUPPK-UHFFFAOYSA-N
SMILES	N1C2=C(C(C)=CC=C2)C=C1
LogP(분배 계수)	2.540
NIST	1H-Indole, 4-methyl-(16096-32-5)

화학적 성질

clear yellow to brown liquid after melting

안전 및 규제

GHS 분류	WarningH315 (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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
운송 번호(UN)	3334
관세 코드	29339900
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	24/25-36-26-37/39
위험 등급	IRRITANT, LIGHT SENSITIVE
위험 참고 사항	Light Sensitive/Keep Cold

용도

4-methylindole (4-MID), was selected as a potential liquid organic hydrogen carrier (LOHC) because of its theoretical hydrogen storage density of 5.76 wt%, a melting point of 5 °C and a boiling point of 267 °C [1]. 4-Methylindole serves as a lead activator of the aryl hydrocarbon receptor (AhR), facilitating investigations into its effect on AhR nuclear translocation in LS180 cells[2]. Hydrogenation of 4-methylindole yields octahydro-4-methylindole (8H-4-MID) after solvent distillation[1].