4'-히드록시-3',5'-디메틸아세토페논

4'-Hydroxy-3',5'-dimethylacetophenone

HCID 36581CAS 5325-04-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)c1cc(C)c(O)c(C)c1
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

이름 및 식별자

우선 이름: 4'-Hydroxy-3',5'-dimethylacetophenone
IUPAC: 1-(4-hydroxy-3,5-dimethylphenyl)ethanone
현지명: 4'-히드록시-3',5'-디메틸아세토페논
영어명: 3,5-Dimethyl-4-hydroxyacetophenone
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

4'-Hydroxy-3',5'-dimethylacetophenoneRefChem:506138628-048-35325-04-23,5-Dimethyl-4-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethanone3',5'-Dimethyl-4'-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-oneMFCD001955742,6-dimethyl-4-acetylphenol4-acetyl-2,6-dimethylphenolEthanone, 1-(4-hydroxy-3,5-dimethylphenyl)-

이름 더 보기

3,5-디메틸-4-히드록시아세토페논1-(3,5-Dimethyl-4-hydroxyphenyl)ethan-1-oneJR-8713, 4'-Hydroxy-3',5'-dimethylacetophenone, 97%4′-Hydroxy-3′,5′-dimethylacetophenone, CAS 5325-04-2

NSC-109AKOS000299722E776024 inverted exclamation marka-Hydroxy-3 inverted exclamation marka,5 inverted exclamation marka-dimethylacetophenoneNSC109SEH7JYU4DM1-(4-hydroxy-3,5-dimethyl-phenyl)ethanoneSCHEMBL1644952

데이터베이스 식별자

CAS: 5325-04-2
PubChem CID: 36581
DTXSID: DTXSID10275388
UNII: SEH7JYU4DM
EC Number: 628-048-3
Nikkaji: J790.416I

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: 12
형식 전하: 0
복잡도: 165

물리화학적 성질

녹는점: 151 · 151-155 °C (lit.)
끓는 점: 314.9 · 314.9±37.0 °C(Predicted)
밀도: 1.08 · 1.080±0.06 g/cm3(Predicted)
산도 계수 (pKa): 8.88 · 8.88±0.23(Predicted)
물리적 상태: 가루
색상: 베이지색
InChI: 1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C)c(O)c(C)c1

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 39 reports by companies from 2 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: 2914500090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

제조 방법 · 1건

Preparation by Fries rearrangement of 2,6-dimethylphenyl acetate, with aluminium chloride, without solvent at 120–140°,in nitrobenzene at r.t. (75%) or in nitromethane, first at 0°, then at 50° for 48 h under argon atmosphere (61%) with aluminium bromide without solvent at 130° (71%).