4'-ヒドロキシ-3',5'-ジメチルアセトフェノン

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

HCID 36581CAS 5325-04-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)c1cc(C)c(O)c(C)c1
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

名称と識別子

優先名称: 4'-Hydroxy-3',5'-dimethylacetophenone
IUPAC: 1-(4-hydroxy-3,5-dimethylphenyl)ethanone
現地名: 4'-ヒドロキシ-3',5'-ジメチルアセトフェノン
英語名: 3,5-Dimethyl-4-hydroxyacetophenone
分子式: C10H12O2
分子量: 164.2

名称と別名

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)-

名称をさらに表示

4'-ヒドロキシ-3',5'-ジメチルアセトフェノン1-(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

データベース識別子

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

物性

構造計算による物性

XLogP: 1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 165

物理化学的性質

融点: 151 · 151-155 °C (lit.)
沸点: 314.9 · 314.9±37.0 °C(Predicted)
比重(密度): 1.08 · 1.080±0.06 g/cm3(Predicted)
酸解離定数(Pka): 8.88 · 8.88±0.23(Predicted)
外見: powder
色: BEIGE
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2914500090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

調製方法 · 1 件

製造方法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%).