Cas no 62506-56-3 (Phenol, 4-sec-hexyl-2,6-dinitro-)
62506-56-3 structure
Product Name:Phenol, 4-sec-hexyl-2,6-dinitro-
CAS No:62506-56-3
MF:C12H16N2O5
MW:268.265843391418
CID:442387
PubChem ID:14647392
Update Time:2025-04-19
Phenol, 4-sec-hexyl-2,6-dinitro- Chemical and Physical Properties
Names and Identifiers
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- Phenol, 4-sec-hexyl-2,6-dinitro-
- 4-hexan-2-yl-2,6-dinitrophenol
- 4-(HEXAN-2-YL)-2,6-DINITROPHENOL
- DTXSID30562585
- 62506-56-3
-
- Inchi： 1S/C12H16N2O5/c1-3-4-5-8(2)9-6-10(13(16)17)12(15)11(7-9)14(18)19/h6-8,15H,3-5H2,1-2H3
- InChI Key： BDRJBMHXLCCUQN-UHFFFAOYSA-N
- SMILES： OC1=C(C=C(C=C1[N+](=O)[O-])C(C)CCCC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 268.10598
- Monoisotopic Mass: 268.10592162g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 301
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.5
- Topological Polar Surface Area: 112?2
Experimental Properties
- PSA: 106.51
Phenol, 4-sec-hexyl-2,6-dinitro- Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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