3-クロロ-5-(トリフルオロメチル)-2-ピリジンカルボン酸

3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

HCID 2821908

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 80194-68-9
標準SMILES: O=C(O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HXRMCZBDTDCCOP-UHFFFAOYSA-N
分子式: C7H3ClF3NO2
平均分子量: 225.55 g/mol
単同位体質量: 224.9804405

名称と識別子

優先名称: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
IUPAC: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
現地名: 3-クロロ-5-(トリフルオロメチル)-2-ピリジンカルボン酸
英語名: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
分子式: C7H3ClF3NO2
分子量: 225.55

名称と別名

3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic AcidDTXSID101001096RefChem:500120DTXCID401428051692-407-080194-68-93-Chloro-5-(trifluoromethyl)picolinic acidMFCD002774823-Chloro-5-trifluoromethylpyridine-2-carboxylic acid2-PYRIDINECARBOXYLIC ACID, 3-CHLORO-5-(TRIFLUOROMETHYL)-3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINECARBOXYLIC ACID

名称をさらに表示

3-クロロ-5-(トリフルオロメチル)-2-ピリジンカルボン酸3-クロロ-5-(トリフルオロメチル)ピリジン-2-カルボン酸3-CHLORO-5-(TRIFLUOROMETHYL)-A-PICOLINICBUTTPARK 27\01-873-Chloro-5-(trifluoromethyl)picolinicaci3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylateacid5-Chloro-3-(trifluoromethyl)-2-pyridinecarboxylic acid2-Pyridinecarboxylicacid, 3-chloro-5-(trifluoroMethyl)-2-pyridinecarboxylic acid, 3-chloro-6-(trifluoroMethyl)-3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylicacid,97%

HMS1665F08CCG-53260GEO-0322787OR96929TFluopyram-PCAUNII-87OR96929Tfluopicolide TP23-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylicacid

データベース識別子

CAS: 80194-68-9
PubChem CID: 2821908
DTXSID: DTXSID101001096
UNII: 87OR96929T
EC Number: 692-407-0

物性

構造計算による物性

XLogP: 2.2
極性表面積: 50.2 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: 1
重原子数: 14
形式電荷: 0
複雑度: 233

物理化学的性質

融点: 141 · 141-143°
沸点: 269.6 · 269.6±40.0 °C(Predicted)
比重(密度): 1.603 · 1.603±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: powder to crystal
酸解離定数(Pka): 1.77 · 1.77±0.25(Predicted)
色: White to Light yellow
InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
InChIKey: HXRMCZBDTDCCOP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(C(F)(F)F)C=C1Cl
EPAの化学物質情報: 2 · 2-Pyridinecarboxylic acid, 3-chloro-5-(trifluoromethyl)- (80194-68-9)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 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.