3-ブロモ-2,2-ジメチルプロピオン酸

3-Bromo-2,2-dimethylpropanoic acid

HCID 271932

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2843-17-6
標準SMILES: CC(C)(CBr)C(=O)O
InChIKey: FYHBVTYDATZUEE-UHFFFAOYSA-N
分子式: C5H9BrO2
平均分子量: 181.03 g/mol
単同位体質量: 179.97859

名称と識別子

優先名称: 3-Bromo-2,2-dimethylpropanoic acid
IUPAC: 3-bromo-2,2-dimethylpropanoic acid
現地名: 3-ブロモ-2,2-ジメチルプロピオン酸
英語名: 3-BROMO-2,2-DIMETHYLPROPIONIC ACID
分子式: C5H9BrO2
分子量: 181.03

名称と別名

3-bromo-2,2-dimethylpropanoic acid2843-17-63-Bromo-2,2-dimethylpropionic acidDTXSID50297428RefChem:498322DTXCID40248565629-547-9bromopivalic acidPropanoic acid, 3-bromo-2,2-dimethyl-MFCD000554903-bromo-2,2-dimethyl-propionic acidbeta-Bromopivalic acid

名称をさらに表示

3-ブロモ-2,2-ジメチルプロピオン酸

NSC115937SCHEMBL314782AC8762SBB089744AKOS006343702NSC 115937NSC-115937BS-12967

データベース識別子

CAS: 2843-17-6
PubChem CID: 271932
DTXSID: DTXSID50297428
EC Number: 629-547-9
Nikkaji: J1.177.289G

物性

構造計算による物性

XLogP: 1.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 98

物理化学的性質

融点: 48 · 48-50 °C
沸点: 229.5 · 229.5±23.0 °C(Predicted)
比重(密度): 1.522 · 1.522±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, sealed storage, away from moisture
酸解離定数(Pka): 4.12 · 4.12±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.