3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride

• ChemBase编号: 22166
• 分子式: C12H15ClF3N3O2
• 平均质量: 325.7146096
• 单一同位素质量: 325.08048908
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CC(NCC1)C)C(F)(F)F.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3N3O2.ClH/c1-8-7-17(5-4-16-8)10-3-2-9(12(13,14)15)6-11(10)18(19)20;/h2-3,6,8,16H,4-5,7H2,1H3;1H
• InChIKey: KMUQQDCFDDQQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride
• IUPAC传统名: 3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride
• 别名: 3-Methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine hydrochloride; 1-[2-Nitro-4-(trifluoromethyl)phenyl]-3-methylpiperazine hydrochloride

登记号

• MDL号: MFCD01446115
• PubChem SID: 160985473
• PubChem CID: 2866519

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20702876
• LogD (pH = 7.4): 1.3324134
• Log P: 2.779769
• 摩尔折射率: 68.9592 cm^3
• 极化性: 24.582157 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159-161°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false