[3-(bromomethyl)oxetan-3-yl]methanol

• ChemBase编号: 61708
• 分子式: C5H9BrO2
• 平均质量: 181.02776
• 单一同位素质量: 179.97859153
• SMILES: C(O)C1(COC1)CBr
• Canonical SMILES: OCC1(CBr)COC1
• InChI: InChI=1S/C5H9BrO2/c6-1-5(2-7)3-8-4-5/h7H,1-4H2
• InChIKey: SESXZSLSTRITGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(bromomethyl)oxetan-3-yl]methanol
• IUPAC传统名: [3-(bromomethyl)oxetan-3-yl]methanol
• 别名: [3-(Bromomethyl)-3-oxetanyl]methanol; (3-(Bromomethyl)oxetan-3-yl)methanol; 3-Bromomethyl-3-oxetanemethanol; [3-(Bromomethyl)oxetan-3-yl]methanol; (3-Bromomethyloxetan-3-yl)methanol; 3-(Bromomethyl)-3-(hydroxymethyl)oxetane

登记号

• CAS号: 22633-44-9
• MDL号: MFCD09800598
• PubChem SID: 162027449
• PubChem CID: 529264

理论计算性质

• Acid pKa: 14.942215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.03679582
• LogD (pH = 7.4): -0.036795836
• Log P: -0.03679582
• 摩尔折射率: 34.2521 cm^3
• 极化性: 13.478091 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 242°C; 242.4°C; 242°C
• 闪点: 100°C; 100°C(212°F)
• 密度: 1.598
• 疏水性(logP): -0.809

安全信息

• 保存注意事项: Corrosive/Harmful/Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 23-26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H9BrO2

详细说明

Sigma Aldrich - L500208

Other Notes
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