3-(bromomethyl)pentane

• ChemBase编号: 90184
• 分子式: C6H13Br
• 平均质量: 165.07142
• 单一同位素质量: 164.02006242
• SMILES: BrCC(CC)CC
• Canonical SMILES: CCC(CBr)CC
• InChI: InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
• InChIKey: KKGUMGWNFARLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(bromomethyl)pentane
• IUPAC传统名: 3-(bromomethyl)pentane
• 别名: 3-(溴甲基)戊烷; 1-溴-2-乙基丁烷; 3-(Bromomethyl)pentane; 1-Bromo-2-ethylbutane; 2-ETHYLBUTYL BROMIDE; 1-Bromo-2-ethylbutane; 3-(Bromomethyl)pentane

登记号

• CAS号: 3814-34-4
• EC号: 223-302-6
• MDL号: MFCD00000219
• PubChem SID: 24855195; 162077024
• PubChem CID: 77432

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1549506
• LogD (pH = 7.4): 3.1549506
• Log P: 3.1549506
• 摩尔折射率: 37.242 cm^3
• 极化性: 14.457136 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 143-144 °C(lit.)
• 闪点: 36 °C; 96.8 °F
• 密度: 1.179 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4498(lit.)

安全信息

• 保存注意事项: Flammable/Handle under Nitrogen/Store under Nitrogen
• 联合国危险货物编号: 1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10
• 安全公开号: 16-29-33
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: 97%
• 线性分子式: (C2H5)2CHCH2Br

详细说明

MP Biomedicals - 05202726

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05222778

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252263

包装
5, 25 mL in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Nantenine analogs with aporphinoid 5-HT2A and α-1A antagonistic activity1
• Aporphines with cytotoxicity toward human colon cancer cell lines2
• Dimeric amide foldamers acting as alpha-helix mimetics3
• Endocrine-disrupting nanylphenol isomers synthesized via demethylation4
• Phosphonic acid-containing benzimidazoles for use as fructose-1,6-biphosphatase inhibitors5
• 5-Bromo-1H-indole-3-acetohydroxamic acid for use as peptide deformylase inhibitors6Reactant involved in studies of the effect of oxygenated side chains in Ephedra compounds7