2-アミノ-4-(トリフルオロメチル)ベンゾニトリル

2-Amino-4-(trifluoromethyl)benzonitrile

HCID 13439028

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部分構造検索類似構造を探す

基本情報

CAS: 1483-54-1
標準SMILES: N#Cc1ccc(C(F)(F)F)cc1N
InChIKey: IAIRNHIXDCZUCV-UHFFFAOYSA-N
分子式: C8H5F3N2
平均分子量: 186.13 g/mol
単同位体質量: 186.04048282

名称と識別子

優先名称: 2-Amino-4-(trifluoromethyl)benzonitrile
IUPAC: 2-amino-4-(trifluoromethyl)benzonitrile
現地名: 2-アミノ-4-(トリフルオロメチル)ベンゾニトリル
英語名: 2-Amino-4-trifluoromethylbenzonitrile
分子式: C8H5F3N2
分子量: 186.13

名称と別名

2-Amino-4-(trifluoromethyl)benzonitrile1483-54-1RefChem:85179216-047-7EINECS 216-047-72-amino-4-trifluoromethylbenzonitrile3-Amino-4-cyanobenzotrifluorideMFCD04974124Benzonitrile, 2-amino-4-(trifluoromethyl)-2-Cyano-5-(trifluoromethyl)aniline2-cyano-5-trifluoromethylanilineCL8144

名称をさらに表示

2-アミノ-4-(トリフルオロメチル)ベンゾニトリル2‐アミノ‐4‐（トリフルオロメチル）ベンゾニトリル2-シアノ-5-(トリフルオロメチル)アニリン3-アミノ-4-シアノベンゾトリフルオリド4-(トリフルオロメチル)アントラニロニトリルEnzalutamide Impurity 712-Amino-4-(trifluoromethyl)benzotrile2-Amino-4-(trifluoromethyl)benzonitrile >2-azanyl-3-(trifluoromethyl)benzenecarbonitrile2-Cyano-5-(trifluoromethyl)aniline, 2-Amino-4-(trifluoromet

AKOS005256026CS-W016920AC-2320DS-09832-Amino-4-trifluoromethyl-benzonitrileSCHEMBL4636004-trifluoromethyl anthranilonitrile4-(Trifluoromethyl)anthranilonitrile

データベース識別子

CAS: 1483-54-1
PubChem CID: 13439028
DTXSID: DTXSID10933370
EC Number: 216-047-7
Nikkaji: J206.686F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 49.8 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: 0
重原子数: 13
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 88 to · 88.0 to 92.0 °C
沸点: 127 °C/7mmHg · 127°C/7mmHg(lit.)
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystalline
酸解離定数(Pka): 0.59 · 0.59±0.10(Predicted)
色: White to Light yellow
CAS データベース: 1483 · 1483-54-1(CAS DataBase Reference)

化学的性質

化学的特性Light yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, 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 6 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. 3 (50%)

安全データ

ridadr: UN 3439 6.1/PG III
hs_code: 29269090
risk_code: 36/37/38
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物

化学と産業

応用分野

使用2-Amino-4-trifluoromethylbenzonitrile is an organic compound, which is often used as a synthetic intermediate for certain drugs, including peptide drugs, hormone drugs, anti-tumor drugs, etc.