4-クロロ-6-フルオロキノリン-3-カルボン酸エチル

Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate

HCID 1479088

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 77779-49-8
標準SMILES: CCOC(=O)c1cnc2ccc(F)cc2c1Cl
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
分子式: C12H9ClFNO2
平均分子量: 253.65 g/mol
単同位体質量: 253.0305844

名称と識別子

優先名称: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
IUPAC: ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
現地名: 4-クロロ-6-フルオロキノリン-3-カルボン酸エチル
英語名: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
分子式: C12H9ClFNO2
分子量: 253.66

名称と別名

ethyl 4-chloro-6-fluoroquinoline-3-carboxylate77779-49-8DTXSID30363155RefChem:343908DTXCID70314202MFCD00173350Ethyl 4-chloro-6-fluoro-quinoline-3-carboxylateOprea1_272552AKOS000189955ethyl 4-chloro-6-fluoroquinolin-3-carboxylateEN300-110488ETHYL4-CHLORO-6-FLUOROQUINOLINE-3-CARBOXYLATE

名称をさらに表示

4-クロロ-6-フルオロキノリン-3-カルボン酸エチルethyl 6-chloro-4-fluoroquinoline-3-carboxylate3-Quinolinecarboxylicacid, 4-chloro-6-fluoro-, ethyl esterJR-8798, Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate, 97%

4-Chloro-6-fluoroquinoline-3-carboxylic acid ethyl esterSCHEMBL538191SCHEMBL30900720Ethyl 4-chloro-6-fluoroquinolinePPHSOQWURBALSQ-UHFFFAOYSA-NBBL028330SBB079123SB68935

データベース識別子

CAS: 77779-49-8
PubChem CID: 1479088
DTXSID: DTXSID30363155
EC Number: 676-865-9

物性

構造計算による物性

XLogP: 3.1
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 290

物理化学的性質

融点: 62 · 62-63℃
沸点: 332.1 · 332.1±37.0 °C(Predicted)
比重(密度): 1.354 · 1.354
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 1.12 · 1.12±0.27(Predicted)
外見: solid
InChI: 1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
SMILES: ClC1=C(C(OCC)=O)C=NC2=CC=C(F)C=C21

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): 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.