CAS 22227-26-5 3,5-Bis(trifluoromethyl)benzamide (HCID 519927)

基本情報

CAS: 22227-26-5
標準SMILES: NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YNOPIKHMZIOWHS-UHFFFAOYSA-N
分子式: C9H5F6NO
平均分子量: 257.13 g/mol
単同位体質量: 257.0275331

名称と識別子

優先名称: 3,5-Bis(trifluoromethyl)benzamide
IUPAC: 3,5-bis(trifluoromethyl)benzamide
現地名: 3,5-ビス(トリフルオロメチル)ベンズアミド
英語名: 3,5-Di(trifluoromethyl)benzamide
分子式: C9H5F6NO
分子量: 257.13

名称と別名

3,5-Bis(trifluoromethyl)benzamide22227-26-53,5-di(Trifluoromethyl)benzamideBenzamide, 3,5-bis(trifluoromethyl)-YNOPIKHMZIOWHS-UHFFFAOYSA-EINECS 244-849-7DTXSID80176772RefChem:91382DTXCID2099263244-849-7InChI=1/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)YNOPIKHMZIOWHS-UHFFFAOYSA-N

名称をさらに表示

3,5-ビス(トリフルオロメチル)ベンズアミド3，5ビス（トリフルオロメチル）ベンズアミドMBT-BAM3,5-Bis(trifiuoromethyl)benzamide3,5-Bis(trifluoromethyl)benzamide >3,5-Bis(trifluoromethyl)benzamide 97%3,5-Bis(trifluoromethyl)benzamide, 97+%

MFCD000155113,5-Bis(trifluoromethyl)-benzamideC9H5F6NO3,5-bis-(trifluoromethyl)benzamideCS-W009456SY0301794,4-SULFONYLDIBENZOICACIDJBC6TP5BZ9

データベース識別子

CAS: 22227-26-5
PubChem CID: 519927
DTXSID: DTXSID80176772
UNII: JBC6TP5BZ9
EC Number: 244-849-7
Nikkaji: J267.205G

物性

構造計算による物性

XLogP: 3.1
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: 7
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 275

物理化学的性質

融点: 163 · 163-167 °C(lit.)
沸点: 193.3 · 193.3±40.0 °C(Predicted)
比重(密度): 1.468 · 1.468±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 14.62 · 14.62±0.50(Predicted)
色: White to Almost white
BRN: 4734142 · 4734142
InChI: 1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
InChIKey: YNOPIKHMZIOWHS-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CAS データベース: 22227 · 22227-26-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Bis(trifluoromethyl)benzamide(22227-26-5)

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.