CAS 90357-53-2 N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (HCID 11149469)

部分構造検索類似構造を探す

基本情報

CAS: 90357-53-2
標準SMILES: C=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
分子式: C12H9F3N2O
平均分子量: 254.21 g/mol
単同位体質量: 254.06669757

概要

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名称と識別子

優先名称: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
IUPAC: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
現地名: N-[4-シアノ-3-(トリフルオロメチル)フェニル]メタクリルアミド
英語名: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methacrylamide
分子式: C12H9F3N2O
分子量: 254.21

名称と別名

N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamideEC 427-880-2N-(4-Cyano-3-trifluoromethylphenyl)methacrylamideDTXSID20456989N-[4-Cyano-3-trifluoromethylphenyl]methacrylamideN-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methylacrylamideN-(4-cyano-3-(trifluoromethyl)phenyl)-2-methylprop-2-enamideRefChem:828824DTXCID50407808427-880-290357-53-2

名称をさらに表示

N-[4-シアノ-3-(トリフルオロメチル)フェニル]メタクリルアミドBicalutamide Impurity 194'-Cyano-3'-trifluoromethylmethacryl anilideN - (4-Cyano-3-trifluoromethylphenyl) methylacrylamide2-Methyl-N-[(4-cyano-3-trifluoromethyl)phenyl]-propenamideN-{[4-cyano-3-(trifluoroMethyl)phenyl]Methyl}prop-2-enaMide

N-(4-cyano-3-(trifluoromethyl)phenyl)methacrylamideN-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methacrylamideN-methacryloyl-4-cyano-3-trifluoromethylanilineN-[4-cyano-3-(trifluoromethyl)phenyl]methacrylamide2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-MFCD03411609Bicalutamide Impurity 212-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

物性

構造計算による物性

XLogP: 2.7
極性表面積: 52.9 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 394

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 137 · 137-139 °C
沸点: 395.5 · 395.5±42.0 °C(Predicted)
比重(密度): 1.28 · 1.28
貯蔵温度: 2 · 2-8°C
溶解性: アセトニトリル（微量）、クロロホルム（微量）
酸解離定数(Pka): 12.19 · 12.19±0.70(Predicted)
外見: 個体
色: ホワイトからオフホワイト
安定性: 光に敏感
InChI: InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)(=O)C(C)=C

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)