3-(トリフルオロメチル)安息香酸

3-(Trifluoromethyl)benzoic acid

データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます

基本情報

CAS: 454-92-2
標準SMILES: O=C(O)c1cccc(C(F)(F)F)c1
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
分子式: C8H5F3O2
平均分子量: 190.12 g/mol
単同位体質量: 190.02416406

概要

3-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.

名称と識別子

優先名称: 3-(Trifluoromethyl)benzoic acid
IUPAC: 3-(trifluoromethyl)benzoic acid
現地名: 3-(トリフルオロメチル)安息香酸
英語名: 3-(Trifluoromethyl)benzoic acid
分子式: C8H5F3O2
分子量: 190.12

名称と別名

3-(Trifluoromethyl)benzoic acid454-92-2Benzoic acid, 3-(trifluoromethyl)-3-TRIFLUOROMETHYLBENZOIC ACIDalpha,alpha,alpha-Trifluoro-m-toluic acidm-(Trifluoromethyl)benzoic acid3-TrifluoromethylbenzoateDTXSID20414603-TFMBANSC-43025930H336M90DTXCID0021460

名称をさらに表示

3-(トリフルオロメチル)安息香酸α,α,α-トリフルオロ-m-トルイル酸m-トリフルオロメチル安息香酸3-トリフルオロメチル安息香酸3トリフルオロメチル安息香酸トリフルオロメチル安息香酸3-(トリフルオロメチル)安息香酸, 98+%m-(トリフルオロメチル)安息香酸MTF-BOAm-benzoic AcidRARECHEM AL BO 0047TIMTEC-BB SBB0036613-Trifluoromethylbenzoic3-CARBOXYBENZOTRIFLUORIDEM-CARBOXYBENZOTRIFLUORIDETrifluoroMethyl)benzoicac,,-Trifluoro-m-toluicacid

CHEBI:60695m-Toluic acid, alpha,alpha,alpha-trifluoro-RefChem:496375meta-trifluoromethylbenzoate3-TFM207-230-23-(trifluoromethyl)benzoatem-Trifluoromethylbenzoic acid

データベース識別子

CAS: 454-92-2
PubChem CID: 9963
DTXSID: DTXSID2041460
ChEMBL: CHEMBL66551
ChEBI: CHEBI:60695
UNII: 930H336M90
EC Number: 207-230-2
Nikkaji: J141.646D

物性

構造計算による物性補完中

XLogP: 3
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: 13
形式電荷: 0
複雑度: 200

実験および物理化学的性質

LogP2.95

Ionization Efficiency · 6 件

Negative

1.16

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Collision Cross Section132.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041460]

物理化学的性質

融点: 104 · 104-106 °C(lit.)
沸点: 238.5 °C775 · 238.5 °C775 mm Hg(lit.)
比重(密度): 1.3173 · 1.3173 (estimate)
闪点: 237 · 237-240°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 3.77 · 3.77±0.10(Predicted)
外見: powder to crystal
色: White
BRN: 2049239 · 2049239
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

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 47 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

Regulatory Information · 2 件

Commission Regulation No 844/2012

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-(trifluoromethyl)-: ACTIVE

応用分野 · 1 件

一般的な説明pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.

上流・下流製品情報

下流製品

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 454-92-2
標準SMILES: O=C(O)c1cccc(C(F)(F)F)c1
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
分子式: C8H5F3O2
平均分子量: 190.12 g/mol
単同位体質量: 190.02416406

概要

3-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.