Cas no 50589-99-6 (dimethyl 4-nitro-2-(trifluoromethyl)phenyl phosphate)
50589-99-6 structure
Product Name:dimethyl 4-nitro-2-(trifluoromethyl)phenyl phosphate
CAS No:50589-99-6
MF:C9H9F3NO6P
MW:315.139834165573
CID:1568123
PubChem ID:3039444
Update Time:2025-04-21
dimethyl 4-nitro-2-(trifluoromethyl)phenyl phosphate Chemical and Physical Properties
Names and Identifiers
-
- dimethyl 4-nitro-2-(trifluoromethyl)phenyl phosphate
- dimethyl [4-nitro-2-(trifluoromethyl)phenyl] phosphate
- Phosphoric acid, dimethyl 4-nitro-2-(trifluoromethyl)phenyl ester
- Dimethyl 2-(trifluoromethyl)-4-nitrophenyl phosphate
- KAYLIAXCGDKBIE-UHFFFAOYSA-N
- DTXSID40198617
- 50589-99-6
- SCHEMBL16577813
-
- Inchi： 1S/C9H9F3NO6P/c1-17-20(16,18-2)19-8-4-3-6(13(14)15)5-7(8)9(10,11)12/h3-5H,1-2H3
- InChI Key： KAYLIAXCGDKBIE-UHFFFAOYSA-N
- SMILES： P(=O)(OC)(OC)OC1C=CC(=CC=1C(F)(F)F)[N+](=O)[O-]
Computed Properties
- Exact Mass: 315.01197
- Monoisotopic Mass: 315.01195849g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 390
- 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: 2.2
- Topological Polar Surface Area: 90.6?2
Experimental Properties
- PSA: 87.9
dimethyl 4-nitro-2-(trifluoromethyl)phenyl phosphate Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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