5-(3-(Trifluoromethyl)phenyl)-2-furoic acid

HCID 688281CAS 54022-99-0

基本情報

標準SMILES: O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: ADRFTNFHVKVATK-UHFFFAOYSA-N
分子式: C12H7F3O3
平均分子量: 256.18 g/mol
単同位体質量: 256.03472874

名称と識別子

優先名称: 5-(3-(Trifluoromethyl)phenyl)-2-furoic acid
IUPAC: 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
英語名: 5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
分子式: C12H7F3O3
分子量: 256.18

名称と別名

5-[3-(Trifluoromethyl)phenyl]-2-furoic acid5-(3-(Trifluoromethyl)phenyl)-2-furoic acidRefChem:529749622-922-854022-99-05-(3-(Trifluoromethyl)phenyl)furan-2-carboxylic acid5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid5-(3-Trifluoromethylphenyl)furan-2-carboxylic acidMFCD002742445-(3-Trifluoromethyl)phenyl)- 2-furoic acidSCHEMBL1222870CHEMBL3924359

名称をさらに表示

AKOS BAR-0165ASISCHEM Z24390TIMTEC-BB SBB005961RARECHEM AL BE 08085-[3-(Trifluoromethyl)phenyl]-2-furoic acid 95%5-[3-(trifluoromethyl)phenyl]-2-furancarboxylate5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FURANCARBOXYLIC ACID5-(3-TRIFLUOROMETHYL-PHENYL)-FURAN-2-CARBOXYLIC ACID2-Furancarboxylic acid, 5-[3-(trifluoromethyl)phenyl]-

DTXSID60350856HMS1754K05BBL005496EBC-14701SBB005961STK135080AKOS0001170435-(3-trifluoromethylphenyl)furoic acid

データベース識別子

CAS: 54022-99-0
PubChem CID: 688281
DTXSID: DTXSID60350856
ChEMBL: CHEMBL3924359
EC Number: 622-922-8
Nikkaji: J2.099.242E

物性

構造計算による物性

XLogP: 3.4
極性表面積: 50.4 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: 18
形式電荷: 0
複雑度: 316

物理化学的性質

融点: 199 · 199-205 °C(lit.)
沸点: 367.3 · 367.3±42.0 °C(Predicted)
比重(密度): 1.395 · 1.395±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3 · 3.00±0.10(Predicted)
InChI: 1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey: ADRFTNFHVKVATK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(o1)-c2cccc(c2)C(F)(F)F
CAS データベース: 54022 · 54022-99-0(CAS DataBase Reference)

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.