5-bromo-2-iodopyrimidine

• ChemBase编号: 17871
• 分子式: C4H2BrIN2
• 平均质量: 284.88055
• 单一同位素质量: 283.84460807
• SMILES: c1c(cnc(n1)I)Br
• Canonical SMILES: Brc1cnc(nc1)I
• InChI: InChI=1S/C4H2BrIN2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: ZEZKXPQIDURFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-iodopyrimidine
• IUPAC传统名: 5-bromo-2-iodopyrimidine
• 别名: 5-溴-2-碘嘧啶; 5-Bromo-2-iodopyrimidine; 5-Bromo-2-iodo-pyrimidine; 5-Bromo-2-iodopyrimidine

登记号

• CAS号: 183438-24-6
• MDL号: MFCD01318111
• PubChem SID: 160981178; 24882887
• PubChem CID: 7006651

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8643486
• LogD (pH = 7.4): 1.8643486
• Log P: 1.8643486
• 摩尔折射率: 43.0482 cm^3
• 极化性: 17.252792 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

• 熔点: 100 - 102°C; 100-102°C; 100-102°C; 99-103 °C(lit.); 99-103°C
• 疏水性(logP): 1.083

安全信息

• 保存注意事项: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/38; 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2BrIN2

详细说明

Sigma Aldrich - 637750

包装
1 g in glass bottle
250 mg in glass bottle

参考文献

• Suzuki coupling component in liquid crystal synthesis: Chem. Commun, 2179 (1996). Precursor, via Suzuki coupling, of phenylene-pyrimidine alternating oligomers for blue light-emitting material: Org. Lett., 4, 513 (2002). For use in a series of pyrimidine containing linear molecules with novel photophysical properties, see: J. Org. Chem., 69, 8038 (2004).