Cas no 100193-38-2 (1,4-Benzenedicarboxylic acid, 2,5-dimethyl-3-nitro-, 1,4-dimethyl ester)
100193-38-2 structure
Product Name:1,4-Benzenedicarboxylic acid, 2,5-dimethyl-3-nitro-, 1,4-dimethyl ester
CAS No:100193-38-2
MF:C12H13NO6
MW:267.234723806381
CID:2146214
Update Time:2023-11-19
1,4-Benzenedicarboxylic acid, 2,5-dimethyl-3-nitro-, 1,4-dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- dimethyl 2,5- dimethyl-3-nitroterephthalate
- OBRSVKZOJXHHGR-UHFFFAOYSA-N
- dimethyl 2,5-dimethyl-3-nitroterephthalate
- CID 86631942
- 1,4-Benzenedicarboxylic acid, 2,5-dimethyl-3-nitro-, 1,4-dimethyl ester
-
- Inchi： 1S/C12H13NO6/c1-6-5-8(11(14)18-3)7(2)10(13(16)17)9(6)12(15)19-4/h5H,1-4H3
- InChI Key： OBRSVKZOJXHHGR-UHFFFAOYSA-N
- SMILES： O(C)C(C1=C(C)C=C(C(=O)OC)C(C)=C1[N+](=O)[O-])=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 377
- Topological Polar Surface Area: 98.4
Experimental Properties
- Density: 1.274±0.06 g/cm3(Predicted)
- Boiling Point: 376.7±37.0 °C(Predicted)
1,4-Benzenedicarboxylic acid, 2,5-dimethyl-3-nitro-, 1,4-dimethyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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