1-bromo(4,4,4-2H3)butane

• ChemBase编号: 134699
• 分子式: C4H9Br
• 平均质量: 137.01826
• 单一同位素质量: 135.98876229
• SMILES: CCCCBr
• Canonical SMILES: CCCCBr
• InChI: InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
• InChIKey: MPPPKRYCTPRNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo(4,4,4-^2H₃)butane
• IUPAC传统名: 1-bromo(4,4,4-^2H₃)butane
• 别名: 丁基溴-4,4,4-d3; 1-溴丁烷-4,4,4-d3; 1-Bromobutane; 1-Butyl Bromide; Butyl Bromide; n-Butyl Bromide; 1-Bromobutane; 1-Bromobutane-d3; 1-Butyl Bromide-d3; Butyl Bromide-d3; n-Butyl Bromide-d3; 4-Bromobutane-1,1,1-d3; 1-Bromobutane-d3; Butyl bromide-4,4,4-d3; 1-Bromobutane-4,4,4-d3

登记号

• CAS号: 55724-42-0; 109-65-9
• MDL号: MFCD01073988
• PubChem SID: 162228975
• PubChem CID: 12236151

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.3454092
• LogD (pH = 7.4): 2.3454092
• Log P: 2.3454092
• 摩尔折射率: 28.1694 cm^3
• 极化性: 10.848078 Å^3
• 极化表面积: 0.0 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

• 熔点: -112 °C(lit.)
• 沸点: 100-104 °C(lit.)
• 闪点: 22 °C; 71.6 °F
• 密度: 1.303 g/mL at 25 °C
• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1126
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 10-36/37/38-52/53
• 安全公开号: 16-26-36-60-61
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1126 3/PG 2

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 139.98 by atom % calculation
• 线性分子式: CD3(CH2)2CH2Br

详细说明

Sigma Aldrich - 588288

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B681832

1-Bromobutane-d3 is used in the synthesis of specifically-deuterated procaine and tetracaine.

Toronto Research Chemicals - B681830

1-Bromobutane is used in the synthesis of procaine and tetracaine.

参考文献

• Boulanger, Y., et al.: J. Labelled Comp. Radiopharm., 18, 1197 (1981)
• Boulanger, Y., et al.: J. Labelled Comp. Radiopharm., 18, 1197 (1981)