N-[3,5-bis(trifluoromethyl)phenyl]-1-carbamimidamidomethanimidamide hydrochloride

• ChemBase编号: 99798
• 分子式: C10H10ClF6N5
• 平均质量: 349.6633192
• 单一同位素质量: 349.05289235
• SMILES: FC(c1cc(cc(c1)NC(=N)NC(=N)N)C(F)(F)F)(F)F.Cl
• Canonical SMILES: N=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)N.Cl
• InChI: InChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H
• InChIKey: VEHPYWMGWYCGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-1-carbamimidamidomethanimidamide hydrochloride
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-1-carbamimidamidomethanimidamide hydrochloride
• 别名: 1-[3,5-二-(三氟甲基)苯基]双胍 盐酸盐; N-[3,5-Bis(trifluoromethyl)phenyl]imidodicarbonimidic diamide hydrochloride; 1-[3,5-Bis(trifluoromethyl)phenyl]biguanide hydrochloride; 1-[3,5-Di-(trifluoromethyl)phenyl]biguanide hydrochloride

登记号

• CAS号: 36068-40-3
• MDL号: MFCD03094450
• PubChem SID: 162086046; 24880301
• PubChem CID: 44717707

理论计算性质

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.9106225
• LogD (pH = 7.4): -0.12582633
• Log P: 2.48176
• 摩尔折射率: 84.8538 cm^3
• 极化性: 21.739977 Å^3
• 极化表面积: 97.78 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: 246 °C (dec.)(lit.); 246(dec.)°C

安全信息

• 保存注意事项: Irritant/Hygroscopic/Store under Argon
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 线性分子式: (CF3)2C6H3NHC(=NH)NHC(=NH)NH2 · HCl

详细说明

Sigma Aldrich - 566497

包装
5 g in glass bottle