4-クロロ-3-エチル-1-メチル-1H-ピラゾール-5-カルボン酸

4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 14770682CAS 127892-62-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CCc1nn(C)c(C(=O)O)c1Cl
InChIKey: NXAIFVHVBHMNJS-UHFFFAOYSA-N
分子式: C7H9ClN2O2
平均分子量: 188.61 g/mol
単同位体質量: 188.0352552

名称と識別子

優先名称: 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid
現地名: 4-クロロ-3-エチル-1-メチル-1H-ピラゾール-5-カルボン酸
英語名: 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
分子式: C7H9ClN2O2
分子量: 188.61

名称と別名

127892-62-04-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACIDDTXSID60563848RefChem:291632DTXCID70514624836-047-61H-Pyrazole-5-carboxylic acid, 4-chloro-3-ethyl-1-methyl-MFCD084590574-CHLORO-5-ETHYL-2-METHYLPYRAZOLE-3-CARBOXYLIC ACIDSCHEMBL4768937AKOS006291223DS-14982

名称をさらに表示

4-クロロ-3-エチル-1-メチル-1H-ピラゾール-5-カルボン酸4-chloro-3-Ethyl-1-methyl-1H-Pyrazole-5- carboxylic4-chloro-5-ethyl-2-methyl-3-pyrazolecarboxylic acid1-Methyl-3-ethyl-4-chloro-5-pyrazole carboxylic acid4-CHLORO-3-ETHYL-1-METHYL PYRAZOLE-5-CARBOXYLIC ACID4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylicaciEthyl 4-chloro-5-ethyl-1-methyl- 1H-pyrazole-3-carboxylic acid

C3644CL 810,728CS-0094006EN300-373834F16455FT-0762630AMY224-chloro-5-ethyl-2-methyl-pyrazole-3-carboxylic acid

データベース識別子

CAS: 127892-62-0
PubChem CID: 14770682
DTXSID: DTXSID60563848
EC Number: 836-047-6
Nikkaji: J364.778A

物性

構造計算による物性

XLogP: 1.6
極性表面積: 55.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 164 °C · 164 °C
沸点: 339.5 · 339.5±42.0 °C(Predicted)
比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Slightly, Heated), Methanol (Slightly)
酸解離定数(Pka): 1.9 · 1.90±0.38(Predicted)
外見: Solid
色: White to Off-White
InChI: InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(7(11)12)10(2)9-4/h3H2,1-2H3,(H,11,12)
InChIKey: NXAIFVHVBHMNJS-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=C(Cl)C(CC)=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 reports by companies from 2 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

安全データ

hs_code: 2933.19.9000
化審法: 新規公示化学物質（2011年3月31日以前届出）

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野

使用4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-formic Acid is a useful reagent for the synthesis of anti-microbial compounds.

サプライヤー50 社

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]