4'-히드록시-3'메틸아세토페논

4'-Hydroxy-3'-methylacetophenone

HCID 70135CAS 876-02-8

기본 정보

표준 SMILES: CC(=O)c1ccc(O)c(C)c1
InChIKey: LXBHHIZIQVZGFN-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

개요

4-hydroxy-3-methylacetophenone is a monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has a role as an insect attractant and a volatile oil component. It is a hydroxytoluene, a monohydroxyacetophenone and a member of phenols. It is functionally related to an acetophenone.

이름 및 식별자

우선 이름: 4'-Hydroxy-3'-methylacetophenone
IUPAC: 1-(4-hydroxy-3-methylphenyl)ethanone
현지명: 4'-히드록시-3'메틸아세토페논
영어명: 4'-Hydroxy-3'-methylacetophenone
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

4'-Hydroxy-3'-methylacetophenone876-02-84-Hydroxy-3-methylacetophenone1-(4-hydroxy-3-methyl-phenyl)ethanoneYHR7Q24SCDNSC-63365DTXSID60236500RefChem:99196DTXCID20158991212-880-51-(4-Hydroxy-3-methylphenyl)ethanone1-(4-hydroxy-3-methylphenyl)ethan-1-one

이름 더 보기

4'-히드록시-3'메틸아세토페논4'-하이드록시-3'-메틸아세토페논4'-Hydroxy-3'-methylTrichIoroacetyI chIorine3'-Methyl-4'-Hydroxy Acetophenone4'-Hydroxy-3'-methylacetophenone>4’-Hydroxy-3’-Methyl acetophenone99%

4-Acetyl-2-methylphenolMFCD00002231Ethanone, 1-(4-hydroxy-3-methylphenyl)-1-acetyl-4-hydroxy-3-methylbenzene2-methyl-4-acetylphenolNSC633651-(3-methyl-4-hydroxyphenyl)ethanone3'-methyl-4'-hydroxyacetophenone

데이터베이스 식별자

CAS: 876-02-8
PubChem CID: 70135
DTXSID: DTXSID60236500
ChEMBL: CHEMBL375739
ChEBI: CHEBI:166495
UNII: YHR7Q24SCD
EC Number: 212-880-5
Nikkaji: J113I

물성

구조 계산 물성

XLogP: 1
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: 107 · 107-109 °C(lit.)
끓는 점: 175 °C · 175°C 1mm
밀도: 1.0858 · 1.0858 (rough estimate)
굴절률: 1.518 · 1.5180 (estimate)
인화점: 175 °C/1mm · 175°C/1mm
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 8.52 · 8.52±0.18(Predicted)
색상: 미색부터 페일 베이지까지
BRN: 2041839 · 2041839
안정성: 흡습성
InChI: 1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
InChIKey: LXBHHIZIQVZGFN-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)c(C)c1
LogP: 1.395 · 1.395 (est)
NIST: 4 · 4-Hydroxy-3-methylacetophenone(876-02-8)

화학적 성질

white to light beige crystalline powder or

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 7 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: 29143990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 36/37/39-26-22-37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4''-Hydroxy-3''-methylacetophenone is used in the synthesis of 3-De(hydroxymethyl)-3-methyl Salmeterol (D230650), which is an impurity of β2-Adrenergic agonist Salmeterol (S090100).

제조 방법

Preparation by dealkylation of 4-hydroxy-5-methyl-2-iso-propylacetophenone with aluminium chloride in chloro-benzene at 50° (53%).

상·하류 제품 정보

상류 원료

다이클로로아세틸 염화물 염소(기체)NSC 46633 오톨릴아세테이트 아세틸 염화물 O-크레졸 아세트산(빙초산)

하류 제품

Chlorpyrifos,E.C.크롤피리포스 1-(4-ethoxy-3-methylphenyl)ethanone

공급사50 곳

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

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

上海策嵘生物科技有限公司[email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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