Cas no 72607-35-3 (Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-5-nitro-)
72607-35-3 structure
Product Name:Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-5-nitro-
CAS No:72607-35-3
MF:C11H13NO4
MW:223.225223302841
CID:543679
PubChem ID:12522037
Update Time:2025-04-19
Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-5-nitro-
- 3-tert-butyl-2-hydroxy-5-nitrobenzaldehyde
- 3-(tert-Butyl)-2-hydroxy-5-nitrobenzaldehyde
- OLYRNMCCQKIUMA-UHFFFAOYSA-N
- SCHEMBL6747694
- DTXSID50501239
- 72607-35-3
-
- Inchi： 1S/C11H13NO4/c1-11(2,3)9-5-8(12(15)16)4-7(6-13)10(9)14/h4-6,14H,1-3H3
- InChI Key： OLYRNMCCQKIUMA-UHFFFAOYSA-N
- SMILES： OC1C(C=O)=CC(=CC=1C(C)(C)C)[N+](=O)[O-]
Computed Properties
- Exact Mass: 223.08449
- Monoisotopic Mass: 223.08445790g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 279
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.1
- Topological Polar Surface Area: 83.1?2
Experimental Properties
- PSA: 80.44
Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-5-nitro- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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