[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate

• ChemBase编号: 136374
• 分子式: C6H11BrO4S
• 平均质量: 259.11814
• 单一同位素质量: 257.95614183
• SMILES: CS(=O)(=O)OCC1(COC1)CBr
• Canonical SMILES: BrCC1(COS(=O)(=O)C)COC1
• InChI: InChI=1S/C6H11BrO4S/c1-12(8,9)11-5-6(2-7)3-10-4-6/h2-5H2,1H3
• InChIKey: TYQIOEVNTKGBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
• IUPAC传统名: [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
• 别名: [3-(Bromomethyl)-3-oxetanyl]methyl methanesulfonate

登记号

• MDL号: MFCD14586418
• PubChem SID: 162230644
• PubChem CID: 11043465

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1006316
• LogD (pH = 7.4): -0.1006316
• Log P: -0.1006316
• 摩尔折射率: 47.0046 cm^3
• 极化性: 19.707966 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 36-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H319
• GHS警示性声明: P280-P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C6H11BrO4S

详细说明

Sigma Aldrich - L500216

Other Notes
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