4-ブロモ-1-メチルピラゾール臭化物

1H-Pyrazole, 4-bromo-1-methyl-

HCID 167433

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15803-02-8
標準SMILES: Cn1cc(Br)cn1
InChIKey: IXJSDKIJPVSPKF-UHFFFAOYSA-N
分子式: C4H5BrN2
平均分子量: 161 g/mol
単同位体質量: 159.96361026

名称と識別子

優先名称: 1H-Pyrazole, 4-bromo-1-methyl-
IUPAC: 4-bromo-1-methylpyrazole
現地名: 4-ブロモ-1-メチルピラゾール臭化物
英語名: 4-Bromo-1-methylpyrazole
分子式: C4H5BrN2
分子量: 161

名称と別名

4-bromo-1-methyl-1H-pyrazole15803-02-81H-Pyrazole, 4-bromo-1-methyl-DTXSID40166351RefChem:438948DTXCID4088842605-126-54-bromo-1-methylpyrazole4-bromo-1-methyl-pyrazoleMFCD021795651-Mehtyl-4-bromo-1H-pyrazoleSCHEMBL671347

名称をさらに表示

4-ブロモ-1-メチルピラゾール臭化物4-ブロモ-1-メチルピラゾール4‐ブロモ‐1‐メチル‐1H‐ピラゾール4-ブロモ-1-メチル-1H-ピラゾール4-Bromo-1-Methyl-1-Pyrazol1--4- MethylbroMidepyrazolecyclopent-1-enecarbaldehyde4-Bromo-1-methylpyrazole >1- Methyl-4- broMinepyrazole1-Methyl-4-bromo-1H-pyrazole4-broMo-1-Methyl-1H-pyraz...

SCHEMBL885506pyrazole, 4-bromo-1-methyl-SCHEMBL1948248SCHEMBL6021167ALBB-004428SBB019150STK503166AKOS000320620

データベース識別子

CAS: 15803-02-8
PubChem CID: 167433
DTXSID: DTXSID40166351
EC Number: 605-126-5
Nikkaji: J1.658.515G

物性

構造計算による物性

XLogP: 0.9
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: 0
重原子数: 7
形式電荷: 0
複雑度: 66.7

物理化学的性質

沸点: 185 · 185-188°C
比重(密度): 1.558 · 1.558
屈折率: 20 · n20/D 1.531
闪点: 93 °C · 93°C
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
酸解離定数(Pka): 0.21 · 0.21±0.10(Predicted)
色: 無色～淡黄色
InChI: InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
InChIKey: IXJSDKIJPVSPKF-UHFFFAOYSA-N
SMILES: N1(C)C=C(Br)C=N1
CAS データベース: 15803 · 15803-02-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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 8 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 CategoriesSkin Irrit. 2 (97.8%)

安全データ

wgk: 3
ridadr: UN1760
hs_code: 29331990
risk_code: 37/38-41
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用4-Bromo-1-methylpyrazole is a colourless or light yellow liquid at room temperature and pressure. It can be used as an intermediate in organic synthesis. It has good solubility in common organic solvents such as ethyl acetate, dichloromethane, dimethyl sulfoxide, and N, N-dimethylformamide but poor solubility in water.