메틸3-아이오도-4-메틸벤조에이트

Methyl 3-iodo-4-methylbenzoate

HCID 13614033CAS 90347-66-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(C)c(I)c1
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
분자식: C9H9IO2
평균 분자량: 276.07 g/mol
단동위원소 질량: 275.96472753

이름 및 식별자

우선 이름: Methyl 3-iodo-4-methylbenzoate
IUPAC: methyl 3-iodo-4-methylbenzoate
현지명: 메틸3-아이오도-4-메틸벤조에이트
영어명: Methyl 3-iodo-4-methylbenzoate
분자식: C9H9IO2
분자량: 276.07

이름 및 동의어

METHYL 3-IODO-4-METHYLBENZOATE90347-66-3DTXSID80545045RefChem:355061DTXCID40495830680-935-43-Iodo-4-methylbenzoic acid methyl esterMFCD00230583Methyl 3-iodo-p-toluateBenzoic acid, 3-iodo-4-methyl-, methyl ester8WLV4P4HCA3-Jod-4-methylbenzoesauremethylester

이름 더 보기

메틸3-아이오도-4-메틸벤조에이트3-Iodo-4-methyLMETHYL 3-IODO-4-METH3-IODO-4-METHYLBENZOATEMETHYLMethyl3-Iodo-4-methylbenzoate>3-Iodo-p-toluic Acid Methyl EsterMethyl 3-iodo-4-methylbenzoate 98%

AKOS015852340SY0122673-iodo-4-methyl-benzoic acid methyl esterMethyl 3-Iodo-4-Methyl-BenzoateMETHYL3-IODO-4-METHYLBENZOATEMethyl-3-Iodo-4-Methylbenzoate2-Iodo-4-(methoxycarbonyl)tolueneFT-0655859

데이터베이스 식별자

CAS: 90347-66-3
PubChem CID: 13614033
DTXSID: DTXSID80545045
UNII: 8WLV4P4HCA
EC Number: 680-935-4
Nikkaji: J1.759.290D

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

끓는 점: 302.9 · 302.9±30.0 °C(Predicted)
밀도: 1.666 · 1.666±0.06 g/cm3(Predicted)
굴절률: 1.5975 · 1.5975
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow
수용성: 물과 섞이거나 혼합하기 어렵지 않습니다.
InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(I)=C1

화학적 성질

White crystalline

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 6 reports by companies from 3 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

HS 번호: 2916399090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도Methyl 3-Iodo-4-methylbenzoate is used as a reagent in the synthesis of [(pyrazolo[1,5-a]pyridmidinyl)ethynyl]benzamides as selective discoidin domain receptor 1 (DDR1) inhibitors. Also used as a reagent in the preparation of orally bioavailable GZD824 targeting Breakpoint Cluster Region-Abelson (Bcr-Abl) kinase and overcoming antitumor drug resistance.