4-Ethoxy-2,3-difluorobenzoic acid

HCID 2769400CAS 124728-45-6

基本情報

標準SMILES: CCOc1ccc(C(=O)O)c(F)c1F
InChIKey: KMFHBAZUQFJVKK-UHFFFAOYSA-N
分子式: C9H8F2O3
平均分子量: 202.15 g/mol
単同位体質量: 202.04415044

名称と識別子

優先名称: 4-Ethoxy-2,3-difluorobenzoic acid
IUPAC: 4-ethoxy-2,3-difluorobenzoic acid
英語名: 2,3-DIFLUORO-4-ETHOXYBENZOIC ACID
分子式: C9H8F2O3
分子量: 202.16

名称と別名

4-ethoxy-2,3-difluorobenzoic acid124728-45-62,3-Difluoro-4-ethoxybenzoic acid875664-49-6DTXSID10377710RefChem:522587DTXCID20328738630-101-0642-484-1Benzoic acid, 4-ethoxy-2,3-difluoro-MFCD02258849Benzoic acid, 4-ethoxy-2,3-difluoro- (9CI)

名称をさらに表示

5-ethoxy-2,3-difluorobenzoic acidBenzoic acid, 5-ethoxy-2,3-difluoro-

4-Carboxy-2,3-difluorophenetole4-ethoxy-2,3-difluoro-benzoic Acid2,3-DIFLUORO-4-ETHOXYBENZOICACID4-Ethoxy-2,3-difluoro benzoic acidSCHEMBL7049764-ethoxy-2,3-difluorobenzoicacid4-Ethoxy-23-difluorobenzoic acidKMFHBAZUQFJVKK-UHFFFAOYSA-N

データベース識別子

CAS: 124728-45-6、875664-49-6
PubChem CID: 2769400
DTXSID: DTXSID10377710
EC Number: 630-101-0、642-484-1

物性

構造計算による物性

XLogP: 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: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 301.201 · 301.201±37.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.34 · 1.340±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 2.832 · 2.832±0.10(predicted)

安全と法規制

GHS分類

GHS Classification · 6 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 7 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.