Cas no 103059-08-1 (Phenol, 2-(1,1-dimethylethyl)-4-methyl-5-nitro-)
103059-08-1 structure
Product Name:Phenol, 2-(1,1-dimethylethyl)-4-methyl-5-nitro-
CAS No:103059-08-1
MF:C11H15NO3
MW:209.241703271866
CID:1135472
Update Time:2024-07-27
Phenol, 2-(1,1-dimethylethyl)-4-methyl-5-nitro- Chemical and Physical Properties
Names and Identifiers
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- Phenol, 2-(1,1-dimethylethyl)-4-methyl-5-nitro-
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- Inchi： 1S/C11H15NO3/c1-7-5-8(11(2,3)4)10(13)6-9(7)12(14)15/h5-6,13H,1-4H3
- InChI Key： JJEHYIOUADLUIA-UHFFFAOYSA-N
- SMILES： C1(O)=CC([N+]([O-])=O)=C(C)C=C1C(C)(C)C
Computed Properties
- Exact Mass: 209.105193g/mol
- Monoisotopic Mass: 209.105193g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 241
- 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
- Molecular Weight: 209.24g/mol
- XLogP3: 3.4
- Topological Polar Surface Area: 66?2
Experimental Properties
- Density: 1.145±0.06 g/cm3(Predicted)
- Melting Point: 96-98 °C
- Boiling Point: 306.2±42.0 °C(Predicted)
- pka: 10.12±0.24(Predicted)
Phenol, 2-(1,1-dimethylethyl)-4-methyl-5-nitro- Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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