1-(bromomethyl)-3-fluorobenzene

• ChemBase编号: 7987
• 分子式: C7H6BrF
• 平均质量: 189.0249432
• 单一同位素质量: 187.96369041
• SMILES: c1cc(cc(c1)CBr)F
• Canonical SMILES: BrCc1cccc(c1)F
• InChI: InChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: SCBZBMXPJYMXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-3-fluorobenzene
• IUPAC传统名: 1-(bromomethyl)-3-fluorobenzene
• 别名: 3-氟溴苄; 间氟溴苄; 3-氟苄溴; m-Fluorobenzyl bromide; 1-(Bromomethyl)-3-fluorobenzene; m-Fluorobenzyl Bromide; α-Bromo-m-fluorotoluene; NSC 91494; α-Bromo-3-fluorotoluene; 3-Fluorobenzyl bromide; 1-(Bromobenzyl)-3-fluorobenzene; alpha-Bromo-3-fluorotoluene; 3-Fluorobenzyl bromide 98%; 3-Fluorobenzyl bromide; 1-(Bromomethyl)-3-fluorobenzene

登记号

• CAS号: 456-41-7
• EC号: 207-263-2
• MDL号: MFCD00000340
• Beilstein号: 636503
• PubChem SID: 24894944; 160971294
• PubChem CID: 68007

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: 14.645308 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: 200°C; 88 °C/20 mmHg(lit.); 88°C/20mm
• 闪点: 143.6 °F; 61°C; 62 °C; 91°C(196°F)
• 密度: 1.541; 1.541 g/mL at 25 °C(lit.); 1.546
• 折射率: 1.546; 1.5460; n20/D 1.546(lit.)

安全信息

• 保存注意事项: Corrosive/Irritant/Lachrymatory/Hygroscopic/Moisture Sensitive/Light Sensitive/Keep Cold/Store under Argon; LACHRYMATOR, CORROSIVE
• 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; 34-36/37
• 安全公开号: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314-H318-H227; H314-H335
• GHS警示性声明: P261-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%; 99%
• 线性分子式: FC6H4CH2Br

详细说明

Sigma Aldrich - F7504

包装
5, 25 g in glass bottle

Toronto Research Chemicals - F588605

3-Fluorobenzyl Bromide is a substituted benzyl bromide used as a reagent in the preparation of wide range of biologically active compounds such as antidiabetic drugs, anti-virals and anti-cancer agents.

参考文献

• Zhang, Y. et al.: Eur. J. Med. Chem., 53, 356 (2012)
• Wang, L.-J. et al.: Bioorg. Med. Chem. Lett., 22, 3473 (2012)