4'-히드록시-2'-메틸아세토헤논

4-Hydroxy-2-methylacetophenone

HCID 70133CAS 875-59-2

기본 정보

표준 SMILES: CC(=O)c1ccc(O)cc1C
InChIKey: IAMNVCJECQWBLZ-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

개요

4-hydroxy-2-methylacetophenone is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols.

이름 및 식별자

우선 이름: 4-Hydroxy-2-methylacetophenone
IUPAC: 1-(4-hydroxy-2-methylphenyl)ethanone
현지명: 4'-히드록시-2'-메틸아세토헤논
영어명: 4'-HYDROXY-2'-METHYLACETOPHENONE
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

875-59-24'-Hydroxy-2'-methylacetophenone1-(4-Hydroxy-2-methylphenyl)ethanone4-Hydroxy-2-methylacetophenone1-(4-hydroxy-2-methylphenyl)ethan-1-oneEthanone, 1-(4-hydroxy-2-methylphenyl)-2-Methyl-4-hydroxyacetophenone4-Acetyl-3-methylphenol8K85H86ZEDCHEBI:873141-acetyl-4-hydroxy-2-methylbenzeneEINECS 212-874-2

이름 더 보기

4'-하이드록시-2'-메틸아세토페논4'-히드록시-2'-메틸아세토헤논2-Methyl-4-hydroxybenzaldehyde4'-Hdroxy-2'-methylacetophenone4-hydroxy-2-methylbenzenethylone4'-Hydroxy-2'-methylacetophenone>4-Hydroxy-2-Methylacetophenone 97 %

NSC-633642'-methyl-4'-hydroxyacetophenoneDTXSID60236363NSC 63364RefChem:523754DTXCID60158854212-874-2InChI=1/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H

데이터베이스 식별자

CAS: 875-59-2
PubChem CID: 70133
DTXSID: DTXSID60236363
ChEMBL: CHEMBL47807
ChEBI: CHEBI:87314
UNII: 8K85H86ZED
EC Number: 212-874-2
Nikkaji: J112K

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 154

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 129 · 129-131 °C(lit.)
끓는 점: 313 °C · 313 °C(lit.)
밀도: 1.059 g/mL · 1.059 g/mL at 25 °C(lit.)
굴절률: 1.5369 · 1.5369 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.28 · 8.28±0.18(Predicted)
물리적 상태: 분말 또는 결정
색상: 미색부터 베이지, 황갈색까지
Specific Gravity: 1.059 · 1.059
InChI: 1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
InChIKey: IAMNVCJECQWBLZ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)cc1C
LogP: 1.884 · 1.884 (est)

화학적 성질

off-white to beige crystalline powder

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 41 reports by companies from 4 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
HS 번호: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4''-Hydroxy-2''-methylacetophenone has been used in the preparation of morpholine ketone analogs as potent histamine H3 receptor inverse agonists with wake activity.

제조 방법

Preparation by dealkylation of 4-hydroxy-2-methyl-5-iso-propylacetophenone with aluminium chloride in chlorobenzene at 50° (80%).

상·하류 제품 정보

하류 제품

4-히드록시-2-메틸벤조산 5-히드록시-1-인다논

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

추가 설명

정의ChEBI: A member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively.