3'-トリフルオロメチル-ISO-ブチルアニリド

3-Trifluoromethylisobutyranilide

HCID 137264CAS 1939-27-1
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey
GETMKVRSDFVVHL-UHFFFAOYSA-N
分子式
C11H12F3NO
平均分子量
231.21 g/mol
単同位体質量
231.08709866

名称と識別子

優先名称
3-Trifluoromethylisobutyranilide
IUPAC
2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
現地名
3'-トリフルオロメチル-ISO-ブチルアニリド
英語名
3'-Trifluoromethylisobutyranilide
分子式
C11H12F3NO
分子量
231.21

名称と別名

1939-27-13'-Trifluoromethylisobutyranilide2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide3-TrifluoromethylisobutyranilideDTXSID5057674V3NS36X991DTXCID6031463EC 406-740-4FLUTAMIDE IMPURITY E [EP IMPURITY]2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDEPROPANAMIDE, 2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)-M-PROPIONOTOLUIDIDE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-METHYL-
名称をさらに表示
3'-トリフルオロメチル-ISO-ブチルアニリドTIMTEC-BB SBB008101Flutamide Impurity E2-Methyl-N-[3-(trifluoromethyl)phenEthanone, 1-(2-hydroxy-4,5-dimethylphenyl)-Flutamide Impurity 5 (Flutamide EP Impurity E)2-Methyl-N-(a,a,a-trifluoro-M-tolyl)propionaMide
FLUTAMIDE IMPURITY E (EP IMPURITY)RefChem:505491M-PROPIONOTOLUIDIDE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-METHYL-406-740-4N-(3-(Trifluoromethyl)phenyl)isobutyramide3'-Trifluoromethyl-iso-butyranilideFlutamide EP impurity EMFCD00043455

データベース識別子

CAS
1939-27-1
PubChem CID
137264
DTXSID
DTXSID5057674
ChEMBL
CHEMBL3561475
UNII
V3NS36X991
EC Number
406-740-4、641-873-3
Nikkaji
J2.318.247E

物性

構造計算による物性

XLogP
3.6
極性表面積
29.1 Ų
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
2
重原子数
16

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
100 · 100-101 °C
沸点
313.5 · 313.5±42.0 °C(Predicted)
比重(密度)
1.22 · 1.220±0.06 g/cm3(Predicted)
貯蔵温度
2 · 2-8°C
溶解性
クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka)
14.33 · 14.33±0.70(Predicted)

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

H373 (100%): 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)

危険有害性情報

Regulatory InformationREACH registered substance: 3'-trifluoromethylisobutyranilide (EC: 406-740-4)
Hazard Classes and Categories · 3 件

STOT RE 2 (100%)

Specific target organ toxicity (repeated exposure) - category 2

STOT RE 2 *

安全データ

risk_code
48/22-51/53
hazard_code
Xn,N
safety_code
22-36-61

化学と産業

応用分野

使用2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide is used as a reagent to synthesize Flutamide (F598850), an oral nonsteroidal antiandrogen that is hepatotoxic and commonly used to treat patients with prostate cancer.

上流・下流製品情報

サプライヤー38 社

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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