3-(トリフルオロメチル)安息香酸

3-(Trifluoromethyl)benzoic acid

HCID 9963CAS 454-92-2
部分構造検索類似構造を探す

基本情報

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

XLogP
3
極性表面積
37.3 Ų
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

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 Ų [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)

化学的性質

化学的特性White to light yellow crystal powde

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 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

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

サプライヤー50 社

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
青岛和兴精细化学有限公司0532-66915948
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.

関連反応

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関連ノート

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