5-メチル-1-フェニルピラゾール-4-カルボン酸

5-Methyl-1-phenylpyrazole-4-carboxylic acid

HCID 145221

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 91138-00-0
標準SMILES: Cc1c(C(=O)O)cnn1-c1ccccc1
InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N
分子式: C11H10N2O2
平均分子量: 202.21 g/mol
単同位体質量: 202.07422757

名称と識別子

優先名称: 5-Methyl-1-phenylpyrazole-4-carboxylic acid
IUPAC: 5-methyl-1-phenylpyrazole-4-carboxylic acid
現地名: 5-メチル-1-フェニルピラゾール-4-カルボン酸
英語名: 5-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
分子式: C11H10N2O2
分子量: 202.21

名称と別名

91138-00-05-Methyl-1-phenylpyrazole-4-carboxylic acidDTXSID00238422RefChem:103093DTXCID20160913USSMIQWDLWJQDQ-UHFFFAOYSA-N5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid3-Methyl-2-phenylpyrazole-4-carboxylic acid5-Methyl-1-Phenyl-Pyrazole-4-Carboxylic AcidMFCD000678316a-9-Difluoroprednisolone-17-CarboxylateCHEMBL5081820

名称をさらに表示

5-メチル-1-フェニルピラゾール-4-カルボン酸3-メチル-2-フェニルピラゾール-4-カルボン酸5-メチル-1-フェニル-1H-ピラゾール-4-カルボン酸3-メチル-2-フェニル-4-ピラゾールカルボン酸5-メチル-1-フェニル-1H-ピラゾール-4-カルボン酸, 97%AKOS PAO-0331BUTTPARK 33\08-16CBI-BB ZERO/006129RARECHEM AL BE 1317TIMTEC-BB SBB005428SALOR-INT L317624-1EAAlitretinoin Impurity 103-METHYL-2-PHENYLPYRAZOLE-4-CARBOXYLIC &

SY0500671-phenyl-5-methylpyrazole-4-carboxylic acidT73062F2135-05295-Methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid;9FHAMY33192CDS1_000125

データベース識別子

CAS: 91138-00-0
PubChem CID: 145221
DTXSID: DTXSID00238422
ChEMBL: CHEMBL5081820
EC Number: 622-026-7
Nikkaji: J2.874.476E

物性

構造計算による物性

XLogP: 1.8
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: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 166 · 166-170 °C(lit.)
沸点: 382.9 · 382.9±22.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: クロロホルム
外見: 個体
酸解離定数(Pka): 3.38 · 3.38±0.25(Predicted)
色: オフホワイト
BRN: 162776 · 162776
InChI: 1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N
SMILES: Cc1c(cnn1-c2ccccc2)C(O)=O
CAS データベース: 91138 · 91138-00-0(CAS DataBase Reference)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13%): 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 46 reports by companies from 5 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.