2-クロロ-5-(トリフルオロメチル)安息香酸

2-Chloro-5-(trifluoromethyl)benzoic acid

HCID 688182

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 657-06-7
標準SMILES: O=C(O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
分子式: C8H4ClF3O2
平均分子量: 224.56 g/mol
単同位体質量: 223.98519171

名称と識別子

優先名称: 2-Chloro-5-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-5-(trifluoromethyl)benzoic acid
現地名: 2-クロロ-5-(トリフルオロメチル)安息香酸
英語名: 2-Chloro-5-(trifluoromethyl)benzoic acid
分子式: C8H4ClF3O2
分子量: 224.56

名称と別名

2-Chloro-5-(trifluoromethyl)benzoic acid657-06-7DTXSID20350817RefChem:86279DTXCID20301884629-974-02-Chloro-5-trifluoromethylbenzoic acidMFCD00061094benzoic acid, 2-chloro-5-(trifluoromethyl)-HMS551F032-Chloro-5-trifluoromethylbenzoicacidCCG-241313

名称をさらに表示

2-クロロ-5-(トリフルオロメチル)安息香酸TIMTEC-BB SBB003328RARECHEM AL BO 03562-chloro-5-(trifluoromethoxy)benzoic acid2-Chloro-5-(trifluoromethyl)benzoicacid98%2-Chloro-5-(trifluoromethyl)benzoic acid 98%3-Carboxy-4-chlorobenzotrifluoride, 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-26030AS-13560BP-13136CS-00374682-Chloro-5-(trifluoromethyl)benzoic acid, 98%Z1209415587Maybridge1_003457AM61627

データベース識別子

CAS: 657-06-7
PubChem CID: 688182
DTXSID: DTXSID20350817
EC Number: 629-974-0
Nikkaji: J724.662E

物性

構造計算による物性

XLogP: 3.7
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: 229

物理化学的性質

融点: 93 · 93-96 °C (lit.)
沸点: 270.4 · 270.4±40.0 °C(Predicted)
比重(密度): 1.523 · 1.523±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.45 · 2.45±0.25(Predicted)
InChI: InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl
CAS データベース: 657 · 657-06-7(CAS DataBase Reference)

化学的性質

化学的特性Off-white 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 4 reports by companies from 4 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: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the pesticide exposure and home contamination in urine and hand wipe samples collected from farmers.

一般的な説明2-Chloro-5-(trifluoromethyl)benzoic acid is a carboxylic acid building block.