2-クロロ-3-(トリフルオロメチル)安息香酸

2-Chloro-3-(trifluoromethyl)benzoic acid

HCID 2736677CAS 39226-97-6

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)c1Cl
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
分子式: C8H4ClF3O2
平均分子量: 224.56 g/mol
単同位体質量: 223.9851915

名称と識別子

優先名称: 2-Chloro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-3-(trifluoromethyl)benzoic acid
現地名: 2-クロロ-3-(トリフルオロメチル)安息香酸
英語名: 2-Chloro-3-(trifluoromethyl)benzoic acid
分子式: C8H4ClF3O2
分子量: 224.56

名称と別名

2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6DTXSID80371523RefChem:258513DTXCID00322557630-049-92-chloro-3-trifluoromethylbenzoic acidMFCD007924152-CHLORO-3-(TRIFLUOROMETHYL)BENZOICACID2-Chloro-3-trifluoromethyl benzoic acid2-Chloro-3-trifluoromethyl-benzoic acidBenzoic acid, 2-chloro-3-(trifluoromethyl)-

名称をさらに表示

2-クロロ-3-(トリフルオロメチル)安息香酸RARECHEM AL BE 04753-Carboxy-2-chlorobenzotrifluoride2-Chloro-3-(trifluoromethyl)benzoicacid98%2-Chloro-3-(trifluoromethyl)benzoic acid 98%2-Chloro-3-(trifluoromethyl)benzoic acid, 97+%

SCHEMBL422330Benzoic acid, 2-chloro-3-(triflSBB0526372-Chloro-3-trifluromethylbenzoic acidAKOS005258234AC-3938PS-77892-chloro-3-(triflouromethyl)benzoic acid

データベース識別子

CAS: 39226-97-6
PubChem CID: 2736677
DTXSID: DTXSID80371523
EC Number: 630-049-9
Nikkaji: J724.660I

物性

構造計算による物性

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: 14
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 132 · 132-136°C
沸点: 280 ℃ · 280℃
比重(密度): 1.523 · 1.523
闪点: 123 ℃ · 123℃
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 2.45 · 2.45±0.25(Predicted)
色: White
InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1Cl
CAS データベース: 39226 · 39226-97-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2916399090
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37
hazard_class: IRRITANT

化学と産業

応用分野

使用2-Chloro-3-(trifluoromethyl)benzoic Acid is a reactant in the preparation of trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.