4-(1,1,2,2,2-Pentafluoroethyl)benzoic acid

HCID 23067883

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 383-13-1
標準SMILES: O=C(O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIKey: WJKRCWXOKSNIAD-UHFFFAOYSA-N
分子式: C9H5F5O2
平均分子量: 240.13 g/mol
単同位体質量: 240.0209705

名称と識別子

優先名称: 4-(1,1,2,2,2-Pentafluoroethyl)benzoic acid
IUPAC: 4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
英語名: 4-(pentafluoroethyl)benzoic acid
分子式: C9H5F5O2
分子量: 240.13

名称と別名

4-(1,1,2,2,2-pentafluoroethyl)benzoic acid383-13-1RefChem:96898806-076-94-(pentafluoroethyl)benzoic acid4-(Perfluoroethyl)benzoic acidC9H5F5O2MFCD152095302117AE4-(Perfluoroethyl)benzoicacid4-Pentafluoroethyl-benzoic acidCHEMBL317558

名称をさらに表示

p-(Pentafluoroethyl)benzoic acidBenzoic acid, 4-(1,1,2,2,2-pentafluoroethyl)-4-(1,1,2,2,2-Pentafluoroethyl)benzoic acid 97%

SCHEMBL3241556DTXSID801265655AAA38313AKOS015891001EBC-673080MS-20379CS-0451907EN300-54795

データベース識別子

CAS: 383-13-1
PubChem CID: 23067883
DTXSID: DTXSID801265655
ChEMBL: CHEMBL317558
EC Number: 806-076-9
Nikkaji: J402.367F

物性

構造計算による物性

XLogP: 3.8
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: 7
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 154 · 154-159°C
沸点: 242 · 242-243 °C(Press: 748 Torr)
比重(密度): 1.473 · 1.473±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.68 · 3.68±0.10(Predicted)
外見: powder
InChI: 1S/C9H5F5O2/c10-8(11,9(12,13)14)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
InChIKey: WJKRCWXOKSNIAD-UHFFFAOYSA-N
SMILES: OC(C1=CC=C(C(F)(F)C(F)(F)F)C=C1)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.