4-メトキシ-3-(トリフルオロメチル)安息香酸

4-Methoxy-3-(trifluoromethyl)benzoic acid

HCID 2775295

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 213598-09-5
標準SMILES: COc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: VNWUPESTVBTYJM-UHFFFAOYSA-N
分子式: C9H7F3O3
平均分子量: 220.14 g/mol
単同位体質量: 220.03472874

名称と識別子

優先名称: 4-Methoxy-3-(trifluoromethyl)benzoic acid
IUPAC: 4-methoxy-3-(trifluoromethyl)benzoic acid
現地名: 4-メトキシ-3-(トリフルオロメチル)安息香酸
英語名: 4-Methoxy-3-(trifluoromethyl)benzoic acid
分子式: C9H7F3O3
分子量: 220.15

名称と別名

4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-5DTXSID40379505RefChem:99589DTXCID00330531630-271-6MFCD01091014Benzoic acid, 4-methoxy-3-(trifluoromethyl)-AKOS005257931CS-W0142584-Methoxy-3-(trifluoromethyl)benzoicacid4-methoxy-3-trifluoromethyl-benzoic acid

名称をさらに表示

4-メトキシ-3-(トリフルオロメチル)安息香酸RARECHEM AL BO 09593-TRIFLUOROMETHYL-P-ANISIC ACID4-(Methyloxy)-3-(trifluoroMethyl)benzoic acid4-METHOXY-3-(TRIFLUOROMETHYL)BENZOIC ACID 97%3-(Trifluoromethyl)-p-anisic acid, 5-Carboxy-2-methoxybenzotrifluoride, 4-Carboxy-2-(trifluoromethyl)anisole

4-methoxy-3-trifluoromethylbenzoic acidALPHA-AMINOISOBUTYRICACIDT-BUTYLESTER3-trifluoromethyl-4-methFT-0618885SCHEMBL615379VNWUPESTVBTYJM-UHFFFAOYSA-NSBB071493FM70172

データベース識別子

CAS: 213598-09-5
PubChem CID: 2775295
DTXSID: DTXSID40379505
EC Number: 630-271-6

物性

構造計算による物性

XLogP: 2.3
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: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 169 · 169-171°C
沸点: 290.1 · 290.1±40.0 °C(Predicted)
比重(密度): 1.38 · 1.380±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.04 · 4.04±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 8619237 · 8619237
CAS データベース: 213598 · 213598-09-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 10 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 CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2918999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野

使用4-METHOXY-3-(TRIFLUOROMETHYL)BENZOIC ACID is an organic compound commonly used as an intermediate in the chemical synthesis of pharmaceuticals and pesticides.