HCID271408

Tert-butyl 4-cyanobenzoate

C12H13NO2203.24 g/molCAS 55696-50-9

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IDENTITY

结构与身份

标准SMILES: CC(C)(C)OC(=O)c1ccc(C#N)cc1
InChIKey: PBGZJUKYAHDTND-UHFFFAOYSA-N
分子式: C12H13NO2
平均分子量: 203.24 g/mol
单同位素质量: 203.09462866

COMPUTED

结构计算性质

等待补全

XLogP: 2.5
极性表面积: 50.1 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 3
重原子: 15
形式电荷: 0
复杂度: 274

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 29 条

tert-butyl 4-cyanobenzoate55696-50-9DTXSID80297254RefChem:383602DTXCID70248391822-401-7MFCD11041298Benzoic acid, 4-cyano-, 1,1-dimethylethyl ester4-Cyanobenzoic acid t-butyl ester4-Cyanobenzoic acid tert-butyl esterNSC1149734-Cyano-benzoic acid tert-butyl estertert-butyl4-cyanobenzoate4-cyanobenzoic t-butyl esterSCHEMBL2671976CHEMBL4888705PBGZJUKYAHDTND-UHFFFAOYSA-NFCA69650AB6609AKOS013212440

REACTIONS

参与反应

16 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06020334

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uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06020334

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uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06020334

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uspto-grants-1987_01 · 10.6084/m9.figshare.5104873.v1 · US04634689

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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uspto-grants-1999_03 · 10.6084/m9.figshare.5104873.v1 · US05876756

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uspto-grants-1999_03 · 10.6084/m9.figshare.5104873.v1 · US05876756

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