1-(bromomethyl)-4-fluorobenzene

• ChemBase编号: 94156
• 分子式: C7H6BrF
• 平均质量: 189.0249432
• 单一同位素质量: 187.96369041
• SMILES: BrCc1ccc(cc1)F
• Canonical SMILES: BrCc1ccc(cc1)F
• InChI: InChI=1S/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: NVNPLEPBDPJYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-4-fluorobenzene
• IUPAC传统名: 1-(bromomethyl)-4-fluorobenzene
• 别名: 4-氟溴苄; 4-氟溴苄; 4-氟苄基溴; 对氟溴苄; p-Fluorobenzyl Bromide; α-Bromo-p-fluorotoluene; 4-Fluorobenzyl Bromide; 4-Fluorobenzyl bromide 90%; 1-(Bromomethyl)-4-fluorobenzene; alpha-Bromo-4-fluorotoluene; 4-Fluorobenzyl bromide 97%; α-Bromo-4-fluorotoluene; 1-Bromomethyl-4-fluorobenzene; 4-Fluorobenzyl bromide; p-FLUOROBENZYL BROMIDE; 1-(bromomethyl)-4-fluorobenzene

登记号

• CAS号: 459-46-1
• EC号: 207-291-5
• MDL号: MFCD00000359
• Beilstein号: 636507
• PubChem SID: 162080811; 24870455; 24852574
• PubChem CID: 68021

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.888685
• LogD (pH = 7.4): 2.888685
• Log P: 2.888685
• 摩尔折射率: 39.1248 cm^3
• 极化性: 14.645319 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

• 沸点: 84-85°C/15mm; 85 °C/15 mmHg(lit.); 85°C/15mm
• 闪点: >113 °C; >235.4 °F; 66°C; 66°C(150°F)
• 密度: 1.517; 1.517 g/mL at 25 °C(lit.); 1.530
• 折射率: 1.547; 1.5470; n20/D 1.547(lit.); n20/D 1.548

安全信息

• 保存注意事项: Corrosive/Lachrymatory; Corrosive/Lachrymatory/Light Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 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
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: ≥96.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: FC6H4CH2Br

详细说明

MP Biomedicals - 05206172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209538

包装
5, 25 g in glass bottle

Toronto Research Chemicals - F588610

4-Fluorobenzyl Bromide is a substituted benzyl bromide reagent used in the preparation of wide range of biologically active compounds such as bronchodialators, neurochemicals and antibacterials.

参考文献

• Hardtmann, G.E. et al.: J. Med. Chem., 18, 447 (1975)
• Bartl, V. et al.: Coll. Czechoslov. Chem. Comm., 45, 3182 (1975)