4-アミノ-5-トリフルオロメチル安息香酸

4-Amino-3-(trifluoromethyl)benzoic acid

HCID 3254286

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 400-76-0
標準SMILES: Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
分子式: C8H6F3NO2
平均分子量: 205.13 g/mol
単同位体質量: 205.03506292

名称と識別子

優先名称: 4-Amino-3-(trifluoromethyl)benzoic acid
IUPAC: 4-amino-3-(trifluoromethyl)benzoic acid
現地名: 4-アミノ-5-トリフルオロメチル安息香酸
英語名: 4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid
分子式: C8H6F3NO2
分子量: 205.13

名称と別名

4-amino-3-(trifluoromethyl)benzoic acid400-76-0DTXSID90390689RefChem:97725DTXCID90341550630-042-04-Amino-3-trifluoromethylbenzoic acid4-amino-5-trifluoromethylbenzoic acidMFCD034079604-Amino-3-trifluoromethylbenzioc acid4-Amino-3-trifluoromethyl benzoic acid4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid

名称をさらに表示

4-アミノ-5-トリフルオロメチル安息香酸4-アミノ-3-(トリフルオロメチル)安息香酸3-Trifluoromethyl-4-AminoBenzoicAcid4-AMino-α,α,α-trifluoro-M-toluic Acid4-Amino-3-(trifluoromethyl)benzoic acid 98%

Benzoic acid, 4-amino-3-(trifluoromethyl)-4-Amino-alpha,alpha,alpha-trifluoro-m-toluic Acid;SCHEMBL498590SCHEMBL29518166CL8104SBB064421AKOS0052552784-amino-3-(trifluoromethyl)benzoicacid

データベース識別子

CAS: 400-76-0
PubChem CID: 3254286
DTXSID: DTXSID90390689
EC Number: 630-042-0

物性

構造計算による物性

XLogP: 1.7
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 204 · 204-206°C
沸点: 319.1 · 319.1±42.0 °C(Predicted)
比重(密度): 1.489 · 1.489
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 4.43 · 4.43±0.10(Predicted)
外見: 個体
色: オフホワイトからペールイエロー
InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N)C(C(F)(F)F)=C1

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.