trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide

• ChemBase编号: 135875
• 分子式: C6H14BF3N2
• 平均质量: 181.9949696
• 单一同位素质量: 182.12021352
• SMILES: [B-](C[NH+]1CCN(CC1)C)(F)(F)F
• Canonical SMILES: F[B-](C[NH+]1CCN(CC1)C)(F)F
• InChI: InChI=1S/C6H13BF3N2/c1-11-2-4-12(5-3-11)6-7(8,9)10/h2-6H2,1H3/q-1/p+1
• InChIKey: NWDSODBACSCRNQ-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide
• IUPAC传统名: trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide
• 别名: (4-甲基-1-哌嗪基)甲基三氟硼酸钾; [(4-methylpiperazin-1-ium-1-yl)methyl]trifluoroborate

登记号

• CAS号: 1268340-98-2
• MDL号: MFCD18071161
• PubChem SID: 162230146
• PubChem CID: 53243646

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.0650041
• LogD (pH = 7.4): 0.42306423
• Log P: 0.6323
• 摩尔折射率: 50.283 cm^3
• 极化性: 15.657573 Å^3
• 极化表面积: 7.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 64-70 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C6H14BF3N2

详细说明

Sigma Aldrich - 710083

Application
Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions1 and cross coupling with mesylated phenol derivatives2Organotrifluoroborates as versatile and stable boronic acid surrogates.