40496-93-3 (4-叔丁基邻苯二甲酸酐,4-tert-butylphthalic anhydride)

快速询单

结构式：

4-叔丁基邻苯二甲酸酐MOL文件

CAS号：

40496-93-3

中文名称：

4-叔丁基邻苯二甲酸酐

英文名称：

4-tert-butylphthalic anhydride

分子式：

C₁₂H₁₂O₃

分子量：

204.221883773804

4-叔丁基邻苯二甲酸酐(40496-93-3)名称与标识符

名称

中文别名：

4-叔丁基邻苯二甲酸酐;

英文别名：

4-tert-butylphthalic anhydride;3-tert-butylphtalic anhydride;4-tert-Butylphthalic anhydride; >97%;HY-W012482;B1337;5-tert-butyl-1,3-dihydro-2-benzofuran-1,3-dione;DTXSID30186381;F10381;4-t-butyl phthalic anhydride;EINECS 251-165-2;AS-63095;MFCD00060127;AM20040176;CS-W013198;DB-048249;5-(tert-Butyl)isobenzofuran-1,3-dione;AKOS015916355;5-tert-butylisobenzofuran-1,3-dione;4-tert-Butylphthalic anhydride, 95%;40496-93-3;A875544;NS00029317;32703-79-0;InChI=1/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H;1,3-Isobenzofurandione, 5-(1,1-dimethylethyl)-;5-tert-butyl-2-benzofuran-1,3-dione;4-t-butyl-phthalic anhydride;4-t-butylphthalic anhydride;SCHEMBL1545970;

标识符

InChIKey：

YLJYVKLZVHWUCT-UHFFFAOYSA-N

Inchi：

1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3

SMILES：

O1C(C2=CC=C(C=C2C1=O)C(C)(C)C)=O

4-叔丁基邻苯二甲酸酐(40496-93-3)物化性质

实验特性

熔点 : 70-75 °C(lit.)

计算特性

精确分子量 : 204.078644241g/mol
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 1
同位素质量 : 204.078644241g/mol
重原子数量 : 15
复杂度 : 301
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） : 3
拓扑分子极性表面积 : 43.4Å²

4-叔丁基邻苯二甲酸酐(40496-93-3)安全信息

4-叔丁基邻苯二甲酸酐(40496-93-3)相关文献

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Brian W. Larner,Arnold T. Peters J. Chem. Soc. 1952 680
2. 251. New intermediates and dyes. Part III. Condensation of 4-tert.-butylphthalic anhydride with acenaphthene. 6-tert.-butylquinizarin and derived cellulose acetate dyes
Brian W. Larner,Arnold T. Peters J. Chem. Soc. 1952 1368
3. Volatiles from nineteen recently genome sequenced actinomycetes
Christian A. Citron,Lena Barra,Joachim Wink,Jeroen S. Dickschat Org. Biomol. Chem. 2015 13 2673
4. Recent advances in electrocatalysis with phthalocyanines
Shaoxuan Yang,Yihuan Yu,Xinjin Gao,Zhengping Zhang,Feng Wang Chem. Soc. Rev. 2021 50 12985
5. Notes
R. B. Contractor,A. T. Peters,Herbert H. Hodgson,John Ratcliffe,Alexander Mackie,Edward R. Ward J. Chem. Soc. 1949 1314
6. Volatiles from the fungal microbiome of the marine sponge Callyspongia cf. flammea
Lena Barra,Paul Barac,Gabriele M. K?nig,Max Crüsemann,Jeroen S. Dickschat Org. Biomol. Chem. 2017 15 7411
7. 114. Analgesics. Part II. The synthesis of amidone and some of its analogues
J. Attenburrow,J. Elks,B. A. Hems,K. N. Speyer J. Chem. Soc. 1949 510
8. Bacterial volatiles: the smell of small organisms
Stefan Schulz,Jeroen S. Dickschat Nat. Prod. Rep. 2007 24 814
9. Current approaches, emerging developments and functional prospects for lignin-based catalysts – a review
Mehdi Mennani,Meriem Kasbaji,Anass Ait Benhamou,Abdelghani Boussetta,Ayoub Abdelkader Mekkaoui,Nabil Grimi,Amine Moubarik Green Chem. 2023 25 2896
10. Index of subjects, 1949
J. Chem. Soc. 1949 3457