1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride

• ChemBase编号: 44250
• 分子式: C8H10Cl2FN5
• 平均质量: 266.1029032
• 单一同位素质量: 265.02972893
• SMILES: c1(c(cc(cc1)NC(=N)NC(=N)N)Cl)F.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C8H9ClFN5.ClH/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: DLLQSZUCBVOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride
• IUPAC传统名: 1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride
• 别名: 1-(3-氯-4-氟苯基)双胍 盐酸盐; 4-{[{[Amino(imino)methyl]amino}(imino)methyl] amino}-2-chloro-1-fluorobenzene hydrochloride; 1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride; 4-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-2-chloro-1-fluorobenzene hydrochloride; 1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride; N-(3-chloro-4-fluorophenyl)imidodicarbonimidic diamide hydrochloride

登记号

• MDL号: MFCD00126332
• PubChem SID: 162049013; 24879740
• PubChem CID: 2729954

理论计算性质

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -2.9395623
• LogD (pH = 7.4): -1.1372508
• Log P: 1.4728097
• 摩尔折射率: 77.9276 cm^3
• 极化性: 20.57282 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209-213 °C(lit.); 209-213°C; 215 - 217°C; 89 °C; 89-89.5°C
• 疏水性(logP): 2.149

安全信息

• 保存注意事项: IRRITANT; Irritant/Hygroscopic/Store under Argon
• 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: 26-36
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >95%; 95%; 97%
• 成盐信息: HCl
• 线性分子式: ClC6H3(F)NHCNHNHCNHNH2 · xHCl

详细说明

Sigma Aldrich - 558400

包装
1, 5 g in glass bottle