2,4-dichloro-5-fluoropyrimidine

• ChemBase编号: 15096
• 分子式: C4HCl2FN2
• 平均质量: 166.9685432
• 单一同位素质量: 165.95008162
• SMILES: c1(nc(c(cn1)F)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H
• InChIKey: WHPFEQUEHBULBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-5-fluoropyrimidine
• IUPAC传统名: 2,4-dichloro-5-fluoropyrimidine
• 别名: 2,4-二氯-5-氟嘧啶; 5-氟-2,4-二氯嘧啶; 2,4-Dichloro-5-fluoropyrimidine; 2,4-Dichloro-5-fluoropyrimidine; 2,4-Dichloro-5-fluoropyrimidine; 2,6-Dichloro-5-fluoropyrimidine; NSC 70442; 5-Fluoro-2,4-dichloropyrimidine; 5-Fluoro-2,4-dichloropyrimidine; 2,4-Dichloro-5-fluoro-1,3-diazine; 2,4-Dichloro-5-fluoropyrimidine 99%

登记号

• CAS号: 2927-71-1
• MDL号: MFCD00233551
• PubChem SID: 160978403; 24883938
• PubChem CID: 250705

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9252096
• LogD (pH = 7.4): 1.9252096
• Log P: 1.9252096
• 摩尔折射率: 34.3034 cm^3
• 极化性: 12.483629 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: solid; White to off-White Solid
• 熔点: 36-39°C; 36-39°C; 37-41 °C(lit.); 37-41°C; 38-40°C
• 沸点: 80°C/16mm; 80°C/16mm
• 闪点: 106 °C; 106°C; 106°C(223°F); 222.8 °F
• 疏水性(logP): 1.313

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Corrosive/Harmful/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3261; UN3261
• 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): 3; III
• 危险公开号: 22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314; H314-H318-H302
• GHS警示性声明: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4HCl2FN2

详细说明

Sigma Aldrich - 653233

包装
1 g in glass bottle

Toronto Research Chemicals - F590960

Used in the synthesis of two glucuronic derivatives of 5-fluorouracil as neoplasm inhibitors.

参考文献

• Terashima, K., et al.: Chem. Pharm. Bull., 43, 1042 (1977)
• Hanke, J., et al.: J. Biol. Chem., 271, 695 (1977)
• Berge., et al.: J. Pharm. Sci., 66, 1 (1977)