3,5-ジフェニル-1H-ピラゾール

1H-Pyrazole, 3,5-diphenyl-

HCID 70840CAS 1145-01-3

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
分子式: C15H12N2
平均分子量: 220.27 g/mol
単同位体質量: 220.10004838

名称と識別子

優先名称: 1H-Pyrazole, 3,5-diphenyl-
IUPAC: 3,5-diphenyl-1H-pyrazole
現地名: 3,5-ジフェニル-1H-ピラゾール
英語名: 3,5-Diphenylpyrazole
分子式: C15H12N2
分子量: 220.27

名称と別名

3,5-Diphenylpyrazole3,5-Diphenyl-1H-pyrazole1145-01-31H-Pyrazole, 3,5-diphenyl-Pyrazole, 3,5-diphenyl-EINECS 214-543-8NSC 126937DTXSID2061565RefChem:438931DTXCID4033348214-543-8MFCD00039675

名称をさらに表示

3,5-ジフェニル-1H-ピラゾール3,5-ジフェニルピラゾールPyrazole,3,5-diphenyl-3,5-Diphenylpyrazole>3,5-DIPHENYLPYRAZOLE 99%3,5-Diphenylpyrazole,99%1H-Pyrazole,3,5-diphenyl-3,5-diphenylpyridineazole

CHEMBL375966NSC126937Pyrazole,5-diphenyl-1H-Pyrazole,5-diphenyl-CBMicro_0480853,5-diphenyl-1H-pyrazolMLS0011949683,5-Diphenylpyrazole, 97%

データベース識別子

CAS: 1145-01-3
PubChem CID: 70840
DTXSID: DTXSID2061565
ChEMBL: CHEMBL375966
EC Number: 214-543-8
Nikkaji: J45.422B

物性

構造計算による物性

XLogP: 3.5
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 229

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Solubility<0.2 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 199 · 199-203 °C (lit.)
沸点: 351.21 °C · 351.21°C (rough estimate)
比重(密度): 1.1405 · 1.1405 (rough estimate)
屈折率: 1.5 · 1.5000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 13.04 · 13.04±0.10(Predicted)
外見: 結晶性粉末
色: 白い
BRN: 158264 · 158264
InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2)=CC(C2=CC=CC=C2)=N1
EPAの化学物質情報: 1 H-Pyrazole, · 1H-Pyrazole, 3,5-diphenyl- (1145-01-3)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29331990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39-24/25
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids