3-Methyloxindole (HCID 150923)

개요

3-methyloxindole is a member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group. It is a member of oxindoles and a methylindole.

이름 및 식별자

우선 이름: 3-Methyloxindole
IUPAC: 3-methyl-1,3-dihydroindol-2-one
현지명: 3-메틸옥시인돌96
영어명: 3-METHYLOXINDOLE
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

3-Methyloxindole1504-06-93-methyl-1,3-dihydroindol-2-one3-Methyl-2-indolinone2H-Indol-2-one, 1,3-dihydro-3-methyl-1,3-dihydro-3-methyl-2H-Indol-2-one3-methyl-1,3-dihydro-2H-indol-2-oneM6O509COF9CHEBI:17397J70.978FC02366RefChem:503666

이름 더 보기

3-메틸옥시인돌963-Methyloxyindole3-METHYLOXINDOLE 96%3-METHYLOXINDOLE 963-Methyl-indol-2-one3-Methylhydroxyindole3-Methyl-d3-2-oxindole

3-Methylindolin-2-one3-Methyl-2-oxindole3-methyl-2,3-dihydro-1H-indol-2-oneMFCD040373703-methyl-1,3-dihydro-indol-2-one3-Methyl-3H-indol-2-ol3-METHYL-1H-INDOL-2(3H)-ONESCHEMBL260994

데이터베이스 식별자

CAS: 1504-06-9
PubChem CID: 150923
DTXSID: DTXSID30933933
ChEBI: CHEBI:17397
UNII: M6O509COF9
EC Number: 963-749-0
Nikkaji: J70.978F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 178

실험 및 물리화학적 성질

Collision Cross Section · 2건

130.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

130.8 Å² [M+H]+

물리화학적 성질

녹는점: 117 · 117-121 °C(lit.)
끓는 점: 279.3 · 279.3±29.0 °C(Predicted)
밀도: 1.123 · 1.123±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.81 · 14.81±0.40(Predicted)
색상: 라이트 베이지부터 베이지까지
수용성: 물에 불용성.
InChI: 1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C(=O)Nc2ccccc12

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933790090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명3-Methyl-2-oxindole (MOI) is a 3-substituted-2-oxindole. It is reported to be formed during the oxidation of indole-3-acetic acid in the presence of FeII under aerobic conditions. MOI undergoes asymmetric anti-Mannich-type reaction with N-tosyl aryl aldimines in the presence of alkaloid cinchona derivatives to form anti-3,3-disubsituted 2-oxindole derivatives. It also undergoes asymmetric hydroxyamination with nitrosoarenes to form N-nitroso aldol products.