CAS 3637-01-2 3,4-Dimethylacetophenone (HCID 77193)

基本情報

CAS: 3637-01-2
標準SMILES: CC(=O)c1ccc(C)c(C)c1
InChIKey: WPRAXAOJIODQJR-UHFFFAOYSA-N
分子式: C10H12O
平均分子量: 148.2 g/mol
単同位体質量: 148.088815

名称と識別子

優先名称: 3,4-Dimethylacetophenone
IUPAC: 1-(3,4-dimethylphenyl)ethanone
現地名: 1-(3,4-ジメチルフェニル)エタノン
英語名: 3',4'-Dimethylacetophenone
分子式: C10H12O
分子量: 148.2

名称と別名

3',4'-Dimethylacetophenone3637-01-21-(3,4-Dimethylphenyl)ethanone3,4-DimethylacetophenoneEthanone, 1-(3,4-dimethylphenyl)-1-(3,4-Dimethylphenyl)ethan-1-onePC1L145T5VAcetophenone, 3',4'-dimethyl-DTXSID0063109EINECS 222-859-2METHYL 3,4-DIMETHYLPHENYL KETONERefChem:486347

名称をさらに表示

1-アセチル-3,4-ジメチルベンゼンメチル(3,4-キシリル)ケトン3',4'-ジメチルアセトフェノン1-(3,4-ジメチルフェニル)エタノン3′,4′-ジメチルアセトフェノン1-(3,4-ジメチルフェニル)エタン-1-オンASISCHEM D29254Methyl(3,4-xylyl) ketoneDexmedetomidine Impurity 43

DTXCID3039165InChI=1/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3HMFCD000087433.4-Dimethylacetophenon1-acetyl-3,4-dimethylbenzene1-(3,4-dimethyl-phenyl)-ethanoneF9995-0151AKOS000119377

データベース識別子

CAS: 3637-01-2
PubChem CID: 77193
DTXSID: DTXSID0063109
ChEMBL: CHEMBL549898
UNII: PC1L145T5V
EC Number: 222-859-2
Nikkaji: J149.366C

物性

構造計算による物性

XLogP: 2.9
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 151

実験および物理化学的性質

Kovats Retention Index1828；1836；1831；1831；1823

物理化学的性質

融点: -1.5 °C · -1.5°C
沸点: 243 °C · 243 °C(lit.)
比重(密度): 1.001 g/mL · 1.001 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.538(lit.)
闪点: 217 °F · 217 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
BRN: 907053 · 907053
InChI: 1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3
InChIKey: WPRAXAOJIODQJR-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(C)c(C)c1
LogP: 2.59 · 2.590 (est)
CAS データベース: 3637 · 3637-01-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,4-(CH3)2C6H3-COCH3(3637-01-2)
EPAの化学物質情報: 1 · Ethanone, 1-(3,4-dimethylphenyl)- (3637-01-2)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationChemical: Ethanone, 1-(3,4-dimethylphenyl)-

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

法規制情報

Regulatory InformationChemical: Ethanone, 1-(3,4-dimethylphenyl)-

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29143990
risk_code: 36-20/22
hazard_code: Xn
safety_code: 39-26-24/25
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationEthanone, 1-(3,4-dimethylphenyl)-: ACTIVE

応用分野

使用3′,4′-Dimethylacetophenone was used as starting reagent in the synthesis of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenecarboxyamide.

上流・下流製品情報

下流製品

3,4-ジメチルアニリン 5-Acetyl-2-fluorobenzoic acid 3,4-ジメチル安息香酸 2-(3,4-ジメチルフェニル)ピリジン 1,3-ビス(3,4-ジメチルフェニル)プロパン-1,3-ジオン 2-(3,4-ジメチルフェニル)キノリン-4-カルボン酸 2-BROMO-1-(3,4-DIMETHYL-PHENYL)-ETHANONE

サプライヤー100 社

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

南通润丰石油化工有限公司

化合物ノート

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