CAS 13788-92-6 1-(4-bromophenyl)-1H-pyrazole (HCID 10443564)

基本情報

CAS: 13788-92-6
標準SMILES: Brc1ccc(-n2cccn2)cc1
InChIKey: SQCVGDMTHFQUKS-UHFFFAOYSA-N
分子式: C9H7BrN2
平均分子量: 223.07 g/mol
単同位体質量: 221.97926

名称と識別子

優先名称: 1-(4-bromophenyl)-1H-pyrazole
IUPAC: 1-(4-bromophenyl)pyrazole
現地名: 1-(4-ブロモフェニル)-1H-ピラゾール
英語名: 1-(4-Bromophenyl)-1H-pyrazole
分子式: C9H7BrN2
分子量: 223.07

名称と別名

1-(4-bromophenyl)-1H-pyrazole13788-92-6DTXSID00440008RefChem:424952DTXCID80390830692-252-91-(4-bromophenyl)pyrazole1-(4-Bromo-phenyl)-1H-pyrazoleMFCD08059318AKOS000178725AS-5193SY028683

名称をさらに表示

1-(4-ブロモフェニル)-1H-ピラゾール1-(4-Bromophenyl)-1HH-pyrazole1-(4-Bromophenyl)-1H-pyrazole - [B93227]

1-(4-Bromophenyl)-1H-pyrazole, AldrichCPRCS-0155613EN300-67288F30993(4-bromophenyl)pyrazoleSCHEMBL482303SCHEMBL27586495SQCVGDMTHFQUKS-UHFFFAOYSA-

データベース識別子

CAS: 13788-92-6
PubChem CID: 10443564
DTXSID: DTXSID00440008
EC Number: 692-252-9
Nikkaji: J2.115.090H

物性

構造計算による物性

XLogP: 2.9
極性表面積: 17.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 143

物理化学的性質

融点: 71 · 71-72 °C(Solv: ethanol (64-17-5))
沸点: 65 °C · 65 °C(Press: 0.01 Torr)
比重(密度): 1.5 · 1.50±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): -0.12 · -0.12±0.10(Predicted)
InChI: 1S/C9H7BrN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H
InChIKey: SQCVGDMTHFQUKS-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)-n2cccn2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): 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 (25%): 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 4 reports by companies from 4 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.