3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 6498679CAS 943863-70-5

基本情報

標準SMILES: Cn1nc(-c2ccc(F)cc2)cc1C(=O)O
InChIKey: BHZCZCULAVSPQF-UHFFFAOYSA-N
分子式: C11H9FN2O2
平均分子量: 220.2 g/mol

名称と識別子

優先名称: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid
英語名: 3-(4-Fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
分子式: C11H9FN2O2
分子量: 220.2

名称と別名

943863-70-53-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acidRefChem:493047841-403-95-(4-Fluoro-phenyl)-2-methyl-2H-pyrazole-3-carboxylic acid5-(4-fluorophenyl)-2-methylpyrazole-3-carboxylic acidMFCD081448005-(4-fluorophenyl)-2-methyl-pyrazole-3-carboxylic acidMLS-0111568.0001F1967-01033-(4-Fluorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid

名称をさらに表示

1H-Pyrazole-5-carboxylic acid, 3-(4-fluorophenyl)-1-methyl-

SCHEMBL1414029CHEMBL1322971BDBM41857cid_64986791-methyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acidSMSSF-0016651TMB86370SBB018159

データベース識別子

CAS: 943863-70-5
PubChem CID: 6498679
ChEMBL: CHEMBL1322971
EC Number: 841-403-9

物性

構造計算による物性

XLogP: 1.9
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: 4
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 267

物理化学的性質

沸点: 415.3 · 415.3±35.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
酸解離定数(Pka): 2.9 · 2.90±0.25(Predicted)
外見: solid
InChI: 1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey: BHZCZCULAVSPQF-UHFFFAOYSA-N
SMILES: Cn1nc(cc1C(O)=O)-c2ccc(F)cc2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
hazard_code: Xi
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

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