5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルバルデヒド

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

HCID 1478459

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 128455-62-9
標準SMILES: Cn1nc(C(F)(F)F)c(C=O)c1Cl
InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N
分子式: C6H4ClF3N2O
平均分子量: 212.56 g/mol
単同位体質量: 211.9964249

名称と識別子

優先名称: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
IUPAC: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
現地名: 5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルバルデヒド
英語名: 5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde
分子式: C6H4ClF3N2O
分子量: 212.56

名称と別名

128455-62-95-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehydeDTXSID80363145RefChem:534300DTXCID80314192672-009-35-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehydeMFCD000681301H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-3-(trifluoromethyl)-AB027711-methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxaldehyde

名称をさらに表示

5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルバルデヒド5‐クロロ‐1‐メチル‐3‐(トリフルオロメチル)‐1H‐ピラゾール‐4‐カルバルデヒド5-クロロ-1-メチル-3-(トリフルオロメチル)ピラゾール-4-カルボキシアルデヒド5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルブアルデヒド5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルボキシアルデヒドAKOS B029556BUTTPARK 46\18-83TIMTEC-BB SBB0005273-trifluoromethyl-1-methyl-1H-5-chloropyrazole-4-carbaldehyde5-chloro-l-methyl-3- trifluoromethyl-4-pyrazolecarboxaldehyde5-chloro-1-methyl-3-(trifluoromethyl)-4-pyrazolecarboxaldehyde5-Chloro-1-methyl-3-(trifluoromethyl0pyrazole-4-carboxaldehyde

5-chloro-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carbaldehyde5-chloro-1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxaldehyde5-Chloro-4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazoleAMY12267BB 03040401H-Pyrazole-4-carboxaldehyde,5-chloro-1-methyl-3-(trifluoromethyl)-5-chloro-1-methyl-3-(trifSCHEMBL757178

データベース識別子

CAS: 128455-62-9
PubChem CID: 1478459
DTXSID: DTXSID80363145
EC Number: 672-009-3

物性

構造計算による物性

XLogP: 1.6
極性表面積: 34.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 211

物理化学的性質

融点: 42 · 42-44°C
沸点: 239.6 · 239.6±40.0 °C(Predicted)
比重(密度): 1.56 · 1.56±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -4.03 · -4.03±0.10(Predicted)
InChI: InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3
InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N
SMILES: N1(C)C(Cl)=C(C=O)C(C(F)(F)F)=N1
CAS データベース: 128455 · 128455-62-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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 3 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.