3-(トリフルオロメチル)ベンズアミド

m-(Trifluoromethyl)benzamide

HCID 74535CAS 1801-10-1

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: XBGXGCOLWCMVOI-UHFFFAOYSA-N
分子式: C8H6F3NO
平均分子量: 189.13 g/mol
単同位体質量: 189.04014847

名称と識別子

優先名称: m-(Trifluoromethyl)benzamide
IUPAC: 3-(trifluoromethyl)benzamide
現地名: 3-(トリフルオロメチル)ベンズアミド
英語名: 3-(Trifluoromethyl)benzamide
分子式: C8H6F3NO
分子量: 189.13

名称と別名

3-(Trifluoromethyl)benzamide1801-10-1m-(Trifluoromethyl)benzamideEINECS 217-289-6DTXSID40170913RefChem:800334DTXCID7093404217-289-6Benzamide, 3-(trifluoromethyl)-3-TrifluoromethylbenzamideMFCD000148023-trifluoromethyl-benzamide

名称をさらに表示

3-(トリフルオロメチル)ベンズアミドM-(トリフルオロメチル)ベンズアミドTIMTEC-BB SBB002332à,à,à-trifluoro-m-toluamideN-(trifluoromethyl)benzamideN-(3-Trifluoromethyl)benzamide3-(Trifluoromethyl)benzamide98%3-(Trifluoromethyl)benzamide 98%

m-TrifluoromethylbenzamideSCHEMBL171684STK794682Z33546480alpha,alpha,alpha-Trifluoro-m-toluamideFT-06139213-(trifluoromethyl)-benzamideSCHEMBL350153

データベース識別子

CAS: 1801-10-1
PubChem CID: 74535
DTXSID: DTXSID40170913
EC Number: 217-289-6
Nikkaji: J199.624J

物性

構造計算による物性

XLogP: 2.3
極性表面積: 43.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 124 · 124-127 °C (lit.)
沸点: 241.3 · 241.3±40.0℃ (760 Torr)
比重(密度): 1.335 · 1.335±0.06 g/cm3 (20 ºC 760 Torr)
闪点: 99.7 · 99.7±27.3℃
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 15.31 · 15.31±0.50(Predicted)
BRN: 1955599 · 1955599
InChI: 1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey: XBGXGCOLWCMVOI-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)C(F)(F)F
CAS データベース: 1801 · 1801-10-1(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powde

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 5 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: 2924297099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

一般的な説明3-(Trifluoromethyl)benzamide can be prepared from 1-bromo-3-trifluoromethylbenzene via palladium-catalyzed aminocarbonylation with formamide. It forms the core moiety of N-[(substituted 1H-imidazol-1-yl)propyl]benzamides, with potential as antihypertensive agents.