5101-27-9 ((Pyrene, 1-phenyl-)

快速询单

结构式：

Pyrene, 1-phenyl-MOL文件

CAS号：

5101-27-9

英文名称：

Pyrene, 1-phenyl-

分子式：

C₂₂H₁₄

分子量：

278.346565723419

Pyrene, 1-phenyl-(5101-27-9)名称与标识符

名称

英文别名：

Pyrene, 1-phenyl-;1-phenylpyrene;1-Phenylpyrene #;DTXSID00347644;5101-27-9;

标识符

InChIKey：

QRVQUBKLRBKFCG-UHFFFAOYSA-N

Inchi：

1S/C22H14/c1-2-5-15(6-3-1)19-13-11-18-10-9-16-7-4-8-17-12-14-20(19)22(18)21(16)17/h1-14H

SMILES：

C12C3=CC=C(C4C=CC=CC=4)C1=CC=C1C=CC=C(C=C3)C=21

Pyrene, 1-phenyl-(5101-27-9)物化性质

实验特性

PSA : 0
折射率 : 1.798
沸点 : 461.2°C at 760 mmHg
闪点 : 226.6°C
密度 : 1.224

计算特性

精确分子量 : 278.10962
氢键供体数量 : 0
氢键受体数量 : 0
可旋转化学键数量 : 1
同位素质量 : 278.109550447g/mol
重原子数量 : 22
复杂度 : 393
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 6.7
拓扑分子极性表面积 : 0Å²

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