1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene

• ChemBase编号: 6768
• 分子式: C7H2BrF5
• 平均质量: 260.986796
• 单一同位素质量: 259.92600316
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)CBr
• Canonical SMILES: BrCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
• InChIKey: XDEPVFFKOVDUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
• IUPAC传统名: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
• 别名: 2,3,4,5,6-五氟苯甲基溴; α-溴-2,3,4,5,6-五氟甲苯; (溴甲基)五氟苯; 2,3,4,5,6-五氟溴化苄; 五氟苄基溴; 2,3,4,5,6-五氟溴化苄; 2,3,4,5,6-Pentafluorobenzyl bromide; 1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene; alpha-Bromo-2,3,4,5,6-pentafluorotoluene; 2,3,4,5,6-Pentafluorobenzyl bromide 99%; α-Bromo-2,3,4,5,6-pentafluorotoluene; PENTAFLUOROBENZYL BROMIDE; α-Bromo-2,3,4,5,6-pentafluorotoluene; (Bromomethyl)pentafluorobenzene; 2,3,4,5,6-Pentafluorobenzyl bromide; 2,3,4,5,6-Pentafluorobenzyl bromide; Pentafluorobenzyl bromide

登记号

• CAS号: 1765-40-8
• EC号: 217-182-4
• MDL号: MFCD00000299
• Beilstein号: 647808
• PubChem SID: 24859828; 24846531; 160970075
• PubChem CID: 74484

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.459493
• LogD (pH = 7.4): 3.459493
• Log P: 3.459493
• 摩尔折射率: 39.9904 cm^3
• 极化性: 14.5143585 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 18-20°C; 18-20°C; 19-20 °C(lit.); 19-20°C
• 沸点: 174-175 °C(lit.); 174-175°C; 174-175°C
• 闪点: 181.4 °F; 82.7°C; 83 °C; 83°C; 83°C(181°F)
• 密度: 1.728; 1.728 g/ml; 1.728 g/mL at 25 °C(lit.); 1.844
• 折射率: 1.472; 1.4720; n20/D 1.471; n20/D 1.471(lit.)

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT, LACHRYMATOR, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1760; 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:36/37/38
• 安全公开号: 26-36/37/39-45; S:20-25-26-37/39
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); 98%; 98+%; 99%
• 级别: analytical standard; puriss.
• 包装: ampule of 5 g
• 简要说明: Alkylation reagent
• Derivatization reagent for: Alkylations; Esterifications
• 线性分子式: C6F5CH2Br

详细说明

MP Biomedicals - 02156091

Yellow liquid

Apollo Scientific Ltd - PC5550

J. Chromat., 107, 327 (1975): reagent for the derivatisation of alcohols, carboxylic acids, sulphonamides, etc for GC

Sigma Aldrich - 101052

Application
制备有机酸的五氟苄酯，以用于毛细管和气相色谱测定。也可用于 DNA 的 N-7-取代鸟嘌呤加合物的衍生化，以用于 GC-ECD-MS 测定。
多官能硫醇气相色谱分析的衍生化试剂。1
包装
1, 5, 25 g in glass bottle

Sigma Aldrich - 17910

Other Notes
电子俘获气相色谱的衍生化试剂1,2

参考文献

• Reagent for derivatization of alcohols, carboxylic acids, sulfonamides, etc. for GC: J. Chromat., 107, 327 (1975).