2-メチル-3-トリフルオロメチルアニリン

Trifluoromethyl toluidine

HCID 2735932

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 54396-44-0
標準SMILES: Cc1c(N)cccc1C(F)(F)F
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
分子式: C8H8F3N
平均分子量: 175.15 g/mol
単同位体質量: 175.06088392

名称と識別子

優先名称: Trifluoromethyl toluidine
IUPAC: 2-methyl-3-(trifluoromethyl)aniline
現地名: 2-メチル-3-トリフルオロメチルアニリン
英語名: 2-Methyl-3-trifluoromethylaniline
分子式: C8H8F3N
分子量: 175.15

名称と別名

2-Methyl-3-(trifluoromethyl)aniline54396-44-0Benzenamine, 2-methyl-3-(trifluoromethyl)-3-(Trifluoromethyl)-o-toluidine2-methyl-3-(trifluoromethyl)benzenamineDTXSID9057769EINECS 259-145-52-methyl-3-(trifluoromethyl)phenylamine569607266BTRIFLUOROMETHYL TOLUIDINEDTXCID0031558TWLDBACVSHADLI-UHFFFAOYSA-

名称をさらに表示

2-メチル-3-トリフルオロメチルアニリン2-メチル-3-(トリフルオロメチル)アニリン3-トリフルオロメチル-2-メチルアニリン２メチル３トリフルオロメチルアニリン3-アミノ-2-メチルベンゾトリフルオリド3-トリフルオロメチル-o-トルイジン3-AMINO-2-METHYLBENZOTRIFLUORIDE2-METHYL-3-TRIFLUOROMETHYL-PHENYLAMINEMABTFLexinad2-Methyl-3-trifluoroFlunixin EP Impurity BFlunixin impurity B CRSFlunixin Related CoMpound B

FLUNIXIN MEGLUMINE IMPURITY B [EP IMPURITY]2-METHYL-3-AMINOBENZOTRIFLUORIDE3-(trifluoromethyl)-2-methylbenzenamine2-AMINO-6-(TRIFLUOROMETHYL)TOLUENEFLUNIXIN MEGLUMINE IMPURITY B (EP IMPURITY)RefChem:899599InChI=1/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H32-Methyl-3-trifluoromethylaniline

データベース識別子

CAS: 54396-44-0
PubChem CID: 2735932
DTXSID: DTXSID9057769
ChEMBL: CHEMBL3186056
UNII: 569607266B
EC Number: 259-145-5
Nikkaji: J154.031I

物性

構造計算による物性

XLogP: 2.5
極性表面積: 26 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: 0
重原子数: 12
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 38 · 38-42 °C(lit.)
沸点: 62 · 62-64°C 4mm
比重(密度): 1.237 · 1.237±0.06 g/cm3(Predicted)
闪点: 210 °F · >210 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 3.23 · 3.23±0.10(Predicted)
色: 白い
BRN: 2832865 · 2832865
InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1C
CAS データベース: 54396 · 54396-44-0(CAS DataBase Reference)

化学的性質

化学的特性White crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (31.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 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 CategoriesAcute Tox. 4 (31.7%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29214990
risk_code: 36/37/38-26/27/28
化審法: (3)-4077
hazard_code: Xi,T,T+
hazard_note: Toxic
safety_code: 26-36-24/25
hazard_class: 6.1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2-Methyl-3-trifluoromethylaniline is a reactant in the synthesis of methylguanidine derivatives as prospective PET radioligands for the open channel of the NMDA receptor, linked to Alzheimer’s, epilepsy and other neurodegenerative disorders.

一般的な説明2-Methyl-3-(trifluoromethyl)aniline belongs to the trifluoromethylbenzene series.