CAS 228418-45-9 Methyl 2-nitro-4-(trifluoromethyl)benzoate (HCID 11276727)

基本情報

CAS: 228418-45-9
標準SMILES: COC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WYTRZKAYPKZGCN-UHFFFAOYSA-N
分子式: C9H6F3NO4
平均分子量: 249.14 g/mol
単同位体質量: 249.02489233

名称と識別子

優先名称: Methyl 2-nitro-4-(trifluoromethyl)benzoate
IUPAC: methyl 2-nitro-4-(trifluoromethyl)benzoate
英語名: Methyl 2-nitro-4-(trifluoromethyl)benzoate
分子式: C9H6F3NO4
分子量: 249.14

名称と別名

Methyl 2-nitro-4-(trifluoromethyl)benzoate228418-45-9DTXSID70460955RefChem:354424DTXCID60411774MFCD082827722-Nitro-4-trifluoromethylbenzoic Acid Methyl Ester; Methyl 2-Nitro-4-trifluoromethylbenzoateBenzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl esterMethyl 2-nitro-4-trifluoromethylbenzoateMETHYL2-NITRO-4-(TRIFLUOROMETHYL)BENZOATESCHEMBL1450704SCHEMBL30959714

名称をさらに表示

Methyl 2-nitro-4-(trifluoromethyl)benzoate D3Methyl 2-nitro-4-(trifluoromethyl)benzoate 98%Methyl 2-nitro-4-(trifluoromethyl)benzoate ISO 9001：2015 REACH2-nitro-4-(trifluoromethyl)-Benzoic acid methyl ester (9CI ACI)Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester (9CI, ACI)4-(Methoxycarbonyl)-3-nitrobenzotrifluoride, Methyl 2-nitro-alpha,alpha,alpha-trifluoro-p-toluate

CK2217SBB100537AKOS015995350AS-9388Methyl 2-Nitro4-trifluoromethylbenzoateMethyl 2-Nitro-4 trifluoromethylbenzoateDA-07900SY024500

データベース識別子

CAS: 228418-45-9
PubChem CID: 11276727
DTXSID: DTXSID70460955
EC Number: 642-713-5

物性

構造計算による物性

XLogP: 2.5
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 312

物理化学的性質

沸点: 272 ℃ · 272℃
比重(密度): 1.442 · 1.442
闪点: 118 ℃ · 118℃
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly)
外見: Oil
色: Colourless to Light Yellow

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)

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

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2916399090

化学と産業

応用分野 · 1 件

使用Methyl 2-Nitro-4-(trifluoromethyl)benzoate has been used in the synthesis of isoxazolinone antibacterial agents, using nitrogen as a replacement for the stereogenic center of the molecule. Also used in the preparation of benzo[b]azepines as inhibitors of cholesterol ester transfer.n