4-メチル-3-(トリフルオロメチル)安息香酸

4-Methyl-3-(trifluoromethyl)benzoic acid

HCID 2775592

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 261952-01-6
標準SMILES: Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
分子式: C9H7F3O2
平均分子量: 204.15 g/mol
単同位体質量: 204.03981412

名称と識別子

優先名称: 4-Methyl-3-(trifluoromethyl)benzoic acid
IUPAC: 4-methyl-3-(trifluoromethyl)benzoic acid
現地名: 4-メチル-3-(トリフルオロメチル)安息香酸
英語名: 4-Methyl-3-(trifluoromethyl)benzoic acid
分子式: C9H7F3O2
分子量: 204.15

名称と別名

4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6DTXSID30379599RefChem:99768DTXCID30330625607-883-7Benzoic acid, 4-methyl-3-(trifluoromethyl)-MFCD016315924-methyl-3-trifluoromethylbenzoic acid4-Methyl-3-(trifluoromethyl)benzoicacid3-trifluoromethyl-4-methyl benzoic acid4-methyl-3-trifluoromethyl-benzoic acid

名称をさらに表示

4-メチル-3-(トリフルオロメチル)安息香酸3-(トリフルオロメチル)-p-トルイル酸MTF-BOA-4MERARECHEM AL BO 09603-TRIFLUOROMETHYL-P-TOLUIC ACID5-Carboxy-2-methylbenzotrifluoride4-Methyl-3-(trifluoromethyl)benzoicAcid>3-TRIFLUOROMETHYL-4-METHYL BENZOIC ACID,98%4-Methyl-3-(trifluoromethyl)benzoic acid, 95+%4-Methyl-3-(trifluoromethyl)benzoic acid, 97+%

3-(trifluoromethyl)-4-methylbenzoic acidSCHEMBL374174SCHEMBL6304560SCHEMBL295283803-(Trifluoromethyl)-p-toluic AcidSBB065756AKOS005063922AC-4001

データベース識別子

CAS: 261952-01-6
PubChem CID: 2775592
DTXSID: DTXSID30379599
EC Number: 607-883-7
Nikkaji: J2.885.565F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 37.3 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: 1
重原子数: 14
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 182 · 182-186°C
沸点: 268.6 · 268.6±40.0 °C(Predicted)
比重(密度): 1.345 · 1.345±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): 3.94 · 3.94±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1
CAS データベース: 261952 · 261952-01-6(CAS DataBase Reference)

化学的性質

化学的特性Light brown solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 82.6% (38 of 46) of all reports.

Warning

H315 (17.4%): 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 46 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 (17.4%)

安全データ

hs_code: 29163100
risk_code: 36/37/38-26/27/28-36-22
hazard_code: Xi,T+,Xn
safety_code: 26-37/39-24/25-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.