4-요오도-2-메틸페놀

4-Iodo-2-methylphenol

HCID 143713

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 60577-30-2
표준 SMILES: Cc1cc(I)ccc1O
InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N
분자식: C7H7IO
평균 분자량: 234.03 g/mol
단동위원소 질량: 233.95416284

이름 및 식별자

우선 이름: 4-Iodo-2-methylphenol
IUPAC: 4-iodo-2-methylphenol
현지명: 4-요오도-2-메틸페놀
영어명: 4-Iodo-2-methylphenol
분자식: C7H7IO
분자량: 234.03

이름 및 동의어

4-Iodo-2-methylphenolRefChem:524182628-288-960577-30-2Phenol, 4-iodo-2-methyl-4-Iodo-o-cresolMFCD000750924-iodo-2-methyl-phenol2-hydroxy-5-iodotoluenePhenol, 2-methyl-4-iodoSCHEMBL172779AKOS005259802

이름 더 보기

4-요오도-2-메틸페놀NISTC605773024-iodine-2-cresol4-Iodo-2-Methylphenol 97%

AS-57472SY041794CS-0130295D701292-methyl-4-iodophenol4-iodo-2-cresol2-methyl-4-iodopFT-0640703

데이터베이스 식별자

CAS: 60577-30-2
PubChem CID: 143713
DTXSID: DTXSID00209379
EC Number: 628-288-9
Nikkaji: J338.585J

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 94.9

물리화학적 성질

녹는점: 67 · 67-68 °C(lit.)
끓는 점: 105 · 105-110 °C2 mm Hg(lit.)
밀도: 1.7904 · 1.7904 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 9.7 · 9.70±0.18(Predicted)
InChI: 1S/C7H7IO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N
SMILES: Cc1cc(I)ccc1O

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 40 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

wgk: 3
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

용도4-Iodo-2-methylphenol was used as starting reagent in the synthesis of an agonist for the peroxisome proliferator-activated receptor δ (PPARδ) GW501516, a potential antiobesity drug.

일반 설명4-Iodo-2-methylphenol was prepared by direct iodination of 2-methylphenol in aqueous alcohol solvents by the action of a reagent prepared in situ from sodium hypochlorite and sodium iodide.