Cas no 54900-09-3 ( )
structure
Product Name:
CAS No:54900-09-3
MF:C18H16N2O8
MW:388.328245162964
CID:943040
PubChem ID:261724
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 4-(4-nitrobenzoyl)oxybutyl 4-nitrobenzoate
- 1,4-Bis-(4-nitro-benzoyloxy)-butan
- 1,4-bis(4-nitrobenzoyloxy)butane
- 1,4-bis-(4-nitro-benzoyloxy)-butane
- 1,4-Butan-bis(p-nitrobenzoat)
- AC1L65XH
- AC1Q5B1M
- AR-1I0993
- Butan-1,4-diyl-bis-(4-nitro-benzoat)
- butane-1,4-diyl bis(4-nitrobenzoate)
- CTK1H3869
- NSC94647
- tetramethylene glycol di-para-nitrobenzoate
- SCHEMBL7074293
- NSC-94647
- DTXSID60294125
- AKOS024390644
- DS-005082
- 54900-09-3
-
-
- Inchi： 1S/C18H16N2O8/c21-17(13-3-7-15(8-4-13)19(23)24)27-11-1-2-12-28-18(22)14-5-9-16(10-6-14)20(25)26/h3-10H,1-2,11-12H2
- InChI Key： ICIXGKLFLPIZAO-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=CC=1)[N+](=O)[O-])=O)CCCCOC(C1C=CC(=CC=1)[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 388.09068
- Monoisotopic Mass: 388.091
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 28
- Rotatable Bond Count: 9
- Complexity: 505
- 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: 5.1
- Topological Polar Surface Area: 144?2
Experimental Properties
- Density: 1.373
- Boiling Point: 567.1°C at 760 mmHg
- Flash Point: 234.2°C
- Refractive Index: 1.597
- PSA: 138.88
- LogP: 4.34340
Related Literature
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1. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
-
2. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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