3-(トリフルオロメトキシ)安息香酸

3-(Trifluoromethoxy)benzoic acid

HCID 66096CAS 1014-81-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cccc(OC(F)(F)F)c1
InChIKey: OKPFIWIMBJNFSE-UHFFFAOYSA-N
分子式: C8H5F3O3
平均分子量: 206.12 g/mol
単同位体質量: 206.01907868

名称と識別子

優先名称: 3-(Trifluoromethoxy)benzoic acid
IUPAC: 3-(trifluoromethoxy)benzoic acid
現地名: 3-(トリフルオロメトキシ)安息香酸
英語名: 3-(Trifluoromethoxy)benzoic acid
分子式: C8H5F3O3
分子量: 206.12

名称と別名

3-(Trifluoromethoxy)benzoic acid1014-81-9EINECS 213-802-2DTXSID00143906RefChem:496299DTXCID8066397213-802-2Benzoic acid, 3-(trifluoromethoxy)-m-Trifluoromethoxybenzoic acidm-(trifluoromethoxy)benzoic acid3-trifluoromethoxybenzoic acidMFCD00041501

名称をさらに表示

3-(トリフルオロメトキシ)安息香酸m-トリフルオロメトキシ安息香酸3‐（トリフルオロメトキシ）安息香酸α,α,α-トリフルオロ-m-アニス酸M-(トリフルオロメトキシ)安息香酸TIMTEC-BB SBB006595RARECHEM AL BO 0437a,a,a-Trifluoro-m-anisic acidInter-Trifluoroxide Benzoic Acids3-(Trifluoromethoxy)benzoicacid97%Room trifluoromethoxy benzoic acid3-(Trifluoromethoxy)benzoic acid 97%

3-(Trifluoromethoxy)benzoicacidSCHEMBL4962753-Carboxy-A,A,A-trifluoroanisoleCL8097DS-1084T2383EN300-96355alpha,alpha,alpha-Trifluoro-m-anisic Acid

データベース識別子

CAS: 1014-81-9
PubChem CID: 66096
DTXSID: DTXSID00143906
ChEMBL: CHEMBL69854
EC Number: 213-802-2
Nikkaji: J217.138D

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: 214

物理化学的性質

融点: 89 · 89-92 °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: soluble in Methanol
酸解離定数(Pka): 3.82 · 3.82±0.10(Predicted)
外見: 粉
色: 白い
BRN: 2579574 · 2579574
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: OKPFIWIMBJNFSE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC(F)(F)F)=C1
CAS データベース: 1014 · 1014-81-9(CAS DataBase Reference)
NISTの化学物質情報: M-trifluoromethoxybenzoic acid(1014-81-9)

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 · 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 49 reports by companies from 7 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

wgk: 3
hs_code: 29189900
risk_code: 36/37/38-R36/37/38
hazard_code: Xi
safety_code: 26-36-37/39-S37/39-S26
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

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.