Cas no 79441-54-6 (1,4-Butanediol,1-(3,5-dinitrobenzoate))
79441-54-6 structure
Product Name:1,4-Butanediol,1-(3,5-dinitrobenzoate)
CAS No:79441-54-6
MF:C11H12N2O7
MW:284.222183227539
CID:579252
PubChem ID:271874
Update Time:2025-04-19
1,4-Butanediol,1-(3,5-dinitrobenzoate) Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Butanediol,1-(3,5-dinitrobenzoate)
- 4-hydroxybutyl 3,5-dinitrobenzoate
- 1-(3,5-Dinitro-benzoyloxy)-butanol-(4)
- 1-< 3,5-Dinitro-benzoyloxy> -butanol-(4)
- AC1L6QZF
- AC1Q5AIH
- AG-J-14318
- AR-1G2817
- CTK5E6799
- NSC115858
- 79441-54-6
- DTXSID50297408
- SCHEMBL10960450
- NSC-115858
-
- Inchi： 1S/C11H12N2O7/c14-3-1-2-4-20-11(15)8-5-9(12(16)17)7-10(6-8)13(18)19/h5-7,14H,1-4H2
- InChI Key： OGMJQNNUDWUOLS-UHFFFAOYSA-N
- SMILES： O(C(C1C=C(C=C(C=1)[N+](=O)[O-])[N+](=O)[O-])=O)CCCCO
Computed Properties
- Exact Mass: 284.06446
- Monoisotopic Mass: 284.064
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 20
- Rotatable Bond Count: 6
- Complexity: 341
- 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: 1.5
- Topological Polar Surface Area: 138?2
Experimental Properties
- Density: 1.435
- Boiling Point: 462.6°Cat760mmHg
- Flash Point: 233.5°C
- Refractive Index: 1.586
- PSA: 132.81
- LogP: 2.47870
1,4-Butanediol,1-(3,5-dinitrobenzoate) Related Literature
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
79441-54-6 (1,4-Butanediol,1-(3,5-dinitrobenzoate)) Related Products
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