CAS 454-82-0 2-Amino-5-(trifluoromethyl)phenol (HCID 15524277)

基本情報

CAS: 454-82-0
標準SMILES: Nc1ccc(C(F)(F)F)cc1O
InChIKey: ILZRAAUVZAXXKZ-UHFFFAOYSA-N
分子式: C7H6F3NO
平均分子量: 177.12 g/mol
単同位体質量: 177.0401483

名称と識別子

優先名称: 2-Amino-5-(trifluoromethyl)phenol
IUPAC: 2-amino-5-(trifluoromethyl)phenol
英語名: 2-Hydroxy-4-(trifluoromethyl)aniline
分子式: C7H6F3NO
分子量: 177.12

名称と別名

2-Amino-5-(trifluoromethyl)phenol454-82-02-Hydroxy-4-(trifluoromethyl)anilinePhenol, 2-amino-5-(trifluoromethyl)-2-Hydroxy 4-tfmaENX2MR5ALDTeriflunomide metabolite (2-hydroxy 4-tfma)DTXSID00573628RefChem:85243DTXCID70524400MFCD08056279UNII-ENX2MR5ALD

名称をさらに表示

Phenol,2-amino-5-(trifluoromethyl)-4-Amino-3-hydroxybenzotrifluoride97%2-Amino-5-(trifluoromethyl)phenol 97%4-Amino-3-hydroxybenzotrifluoride 97%2-Hydroxy-4-(trifluoromethyl)aniline97%2-Hydroxy-4-(trifluoromethyl)aniline 97%2-Hydroxy-4-(trifluoromethyl)aniline, 2-Amino-5-(trifluoromethyl)phenol

SCHEMBL10252962-Amino-5-trifluoromethylphenolBL000195SY239152EN300-1214424-Amino-3-hydroxybenzotrifluorideFT-06321542-Hydroxy-4-trifluoromethylaniline

データベース識別子

CAS: 454-82-0
PubChem CID: 15524277
DTXSID: DTXSID00573628
UNII: ENX2MR5ALD
EC Number: 876-199-0
Nikkaji: J2.374.983A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 350 °C · >350 °C
沸点: 233.8 · 233.8±40.0 °C(Predicted)
比重(密度): 1.432 · 1.432±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: powder
酸解離定数(Pka): 8.75 · 8.75±0.10(Predicted)
色: Dark fawny beige
InChI: InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
InChIKey: ILZRAAUVZAXXKZ-UHFFFAOYSA-N
SMILES: C1(O)=CC(C(F)(F)F)=CC=C1N

安全と法規制

安全データ

hs_code: 2921420090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野

使用2-Hydroxy-4-(trifluoromethyl)aniline, is a building block used in the synthesis of various chemical compounds, such as 2-Isobutyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (I789265)