3-ブロモ-2,2-ジメチル-1-プロパノール

3-Bromo-2,2-dimethyl-1-propanol

HCID 142501

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40894-00-6
標準SMILES: CC(C)(CO)CBr
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
分子式: C5H11BrO
平均分子量: 167.04 g/mol
単同位体質量: 165.99932707

名称と識別子

優先名称: 3-Bromo-2,2-dimethyl-1-propanol
IUPAC: 3-bromo-2,2-dimethylpropan-1-ol
現地名: 3-ブロモ-2,2-ジメチル-1-プロパノール
英語名: 3-Bromo-2,2-dimethyl-1-propanol
分子式: C5H11BrO
分子量: 167.04

名称と別名

3-Bromo-2,2-dimethyl-1-propanol40894-00-6DTXSID70193897NSC 127921RefChem:93096DTXCID10116388629-425-5KQOQXYPZBYTICM-UHFFFAOYSA-N3-bromo-2,2-dimethylpropan-1-olMFCD000046833-bromo-2,2-dimethyl-propan-1-ol1-Propanol,3-bromo-2,2-dimethyl-

名称をさらに表示

3-ブロモ-2,2-ジメチル-1-プロパノール1-Propanol, 3-bromo-2,2-dimethyl-3-BroMo-2,2-diMethyl-1-propanol 96%3-BROMO-2,2-DIMETHYL-1-PROPANOL 99+%2,2-DIMETHYL-1-BROMO-3-HYDROXYPROPANEFmoc-menva-oh/3-bromo-2,2-dimethylpropan-1-ol40894-00-6 (1-Propanol,3-bromo-2,2-dimethyl- )

3-bromo-2,2-dimethylpropanol3-bromo-2,2-dimethyl1-propanol3bromo-2,2-dimethyl-1-propanolA825337SY039504CS-0043654D97756EN300-199460

データベース識別子

CAS: 40894-00-6
PubChem CID: 142501
DTXSID: DTXSID70193897
EC Number: 629-425-5
Nikkaji: J1.074.279J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 20.2 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: 7
形式電荷: 0
複雑度: 52

物理化学的性質

沸点: 184 · 184-187 °C (lit.)
比重(密度): 1.358 g/mL · 1.358 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.479(lit.)
闪点: 168 °F · 168 °F
貯蔵温度: Store at room temperature
酸解離定数(Pka): 14.74 · 14.74±0.10(Predicted)
外見: liquid
InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
SMILES: C(O)C(C)(C)CBr
CAS データベース: 40894 · 40894-00-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2905599890
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用3-Bromo-2,2-dimethyl-1-propanol was used in the synthesis of 3-bromo-2,2-dimethylpropanal by undergoing oxidation with pyridinium chlorochromate, mixed with silica, in dichloromethane.