3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ5,5,7λ5-triphosphanona-3,6-dien-5-ium chloride

• ChemBase编号: 152208
• 分子式: C24H72ClN16P5
• 平均质量: 775.257485
• 单一同位素质量: 774.45024721
• SMILES: CN(C)P(=N[P+](N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C.[Cl-]
• Canonical SMILES: CN(P(=N[P+](N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C)C.[Cl-]
• InChI: InChI=1S/C24H72N16P5.ClH/c1-29(2)42(30(3)4,31(5)6)25-41(26-43(32(7)8,33(9)10)34(11)12,27-44(35(13)14,36(15)16)37(17)18)28-45(38(19)20,39(21)22)40(23)24;/h1-24H3;1H/q+1;/p-1
• InChIKey: NYTYWTQXLWNFFQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ^5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ^5,5,7λ^5-triphosphanona-3,6-dien-5-ium chloride
• IUPAC传统名: 3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ^5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ^5,5,7λ^5-triphosphanona-3,6-dien-5-ium chloride
• 别名: 四[三(二甲氨基)正膦亚基氨基]氯化磷; Phosphazenium chloride; Tetrakis[tris(dimethylamino)phosphoranylidenamino]phosphonium chloride

登记号

• CAS号: 122951-89-7
• MDL号: MFCD00171708
• PubChem SID: 24888929; 162246353
• PubChem CID: 10908885

理论计算性质

• 质子受体: 16
• 质子供体: 0
• LogD (pH = 5.5): -3.499245
• LogD (pH = 7.4): -3.4992192
• Log P: -3.4992187
• 摩尔折射率: 213.1536 cm^3
• 极化性: 82.070755 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 251 °C (dec.)(lit.)

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: 26-36
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0%
• 线性分子式: [[(CH3)2N]3P=N]4PCl

详细说明

Sigma Aldrich - 87651

Other Notes
极稳定的亲脂性 PTC1；酮烯醇化物的选择性 O-甲基化2
包装
1 g in glass bottle