CAS 330-12-1 4-(Trifluoromethoxy)benzoic acid (HCID 67613)

名称と識別子

優先名称: 4-(Trifluoromethoxy)benzoic acid
IUPAC: 4-(trifluoromethoxy)benzoic acid
現地名: 4-(トリフルオロメトキシ)安息香酸
英語名: 4-(Trifluoromethoxy)benzoic acid
分子式: C8H5F3O3
分子量: 206.12

名称と別名

4-(Trifluoromethoxy)benzoic acid330-12-1p-Trifluoromethoxybenzoic acidBenzoic acid, 4-(trifluoromethoxy)-p-Carboxyphenyl trifluoromethyl etherEINECS 206-352-3DTXSID20186633RefChem:97583DTXCID60109124206-352-3RATSANVPHHXDCT-UHFFFAOYSA-NMFCD00002541

名称をさらに表示

4-(トリフルオロメトキシ)安息香酸α,α,α-トリフルオロ-p-アニス酸4‐(トリフルオロメトキシ)安息香酸4-(トリフルオロメトキシ)安息香酸, 97%4-トリフルオロメトキシ安息香酸AKOS BBS-00006470RARECHEM AL BO 0419TIMTEC-BB SBB000455uoromethoxy)benzoic Acida,a,a-trifluoro-p-anisic acidAnti-Trifluoroxide Benzoic AcidsFor trifluoromethoxy benzoic acid4-TRIFLUOROMETHOXYBENZOIC ACID-D4

F1575-00744-trifluoromethoxybenzoic acid4-(Trifluoromethoxy)benzoicacidalpha,alpha,alpha-Trifluoro-p-anisic Acid4-Trifluoromethoxy-benzoic acidalpha,alpha,alpha-Trifluoro-p-anisic Acid; p-(Trifluoromethoxy)benzoic Acid;M4Fp-trifluoroanisic acid

データベース識別子

CAS: 330-12-1
PubChem CID: 67613
DTXSID: DTXSID20186633
ChEMBL: CHEMBL316498
EC Number: 206-352-3
Nikkaji: J193.758H

物性

構造計算による物性

XLogP: 3.2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 206

物理化学的性質

融点: 150 · 150-154 °C(lit.)
沸点: 203 °C · 203°C (rough estimate)
比重(密度): 1.4251 · 1.4251 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 粉
酸解離定数(Pka): 3.85 · 3.85±0.10(Predicted)
色: ホワイト～クリーム
BRN: 977356 · 977356
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1
CAS データベース: 330 · 330-12-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-(Trifluoromethoxy)benzoic acid(330-12-1)

化学的性質

化学的特性white to light yellow crystal powder

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 (98%): 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 50 reports by companies from 10 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

一般的な説明Kinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.