4-메틸린돌

4-Methylindole

HCID 85282CAS 16096-32-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc2[nH]ccc12
InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N
분자식: C9H9N
평균 분자량: 131.17 g/mol
단동위원소 질량: 131.07349929

이름 및 식별자

우선 이름: 4-Methylindole
IUPAC: 4-methyl-1H-indole
현지명: 4-메틸린돌
영어명: 4-Methylindole
분자식: C9H9N
분자량: 131.17

이름 및 동의어

4-Methylindole16096-32-54-Methyl-1H-indoleIndole, 4-methyl-UNII-3338387XEAEINECS 240-262-53338387XEADTXSID20167043RefChem:99897DTXCID3089534240-262-5InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H

이름 더 보기

4-메틸린돌4-METHYINDOLE4-METLYLINDOLEAKOS JY20825554-Methylindole>4-Methylindole,99%4-Methylindole ,98%

PZOUSPYUWWUPPK-UHFFFAOYSA-N1H-Indole, 4-methyl-4-methyl-indoleMFCD00005668SCHEMBL65514AKOS000265516AB00476PS-3408

데이터베이스 식별자

CAS: 16096-32-5
PubChem CID: 85282
DTXSID: DTXSID20167043
UNII: 3338387XEA
EC Number: 240-262-5
Nikkaji: J236.662B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 15.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 122

물리화학적 성질

녹는점: 5 °C · 5 °C
끓는 점: 267 °C · 267 °C
밀도: 1.062 g/mL · 1.062 g/mL at 25 °C(lit.)
굴절률: 1.606 · 1.606-1.608
인화점: 230 °C · >230°C
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
물리적 상태: 녹은 후에 액체
산도 계수 (pKa): 17.36 · 17.36±0.30(Predicted)
Specific Gravity: 1.062 · 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: 2.54 · 2.540
NIST: 1 H-Indole, · 1H-Indole, 4-methyl-(16096-32-5)

화학적 성질

clear yellow to brown liquid after melting

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 34 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

ridadr: 3334
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26-37/39
위험 등급: IRRITANT, LIGHT SENSITIVE
위험 참고 사항: Light Sensitive/Keep Cold

화학 및 산업

응용 분야 · 1건

용도4-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].