Cas no 61415-69-8 (Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro-)
61415-69-8 structure
Product Name:Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro-
CAS No:61415-69-8
MF:C16H13NO5
MW:299.278124570847
CID:480327
PubChem ID:12307086
Update Time:2025-04-19
Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro-
- 2-(3,4-dimethylbenzoyl)-5-nitrobenzoic acid
- 61415-69-8
- DTXSID20486847
-
- Inchi： 1S/C16H13NO5/c1-9-3-4-11(7-10(9)2)15(18)13-6-5-12(17(21)22)8-14(13)16(19)20/h3-8H,1-2H3,(H,19,20)
- InChI Key： BFIIDBULRZRMDB-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC(=CC=1C(=O)O)[N+](=O)[O-])C1C=CC(C)=C(C)C=1
Computed Properties
- Exact Mass: 299.07939
- Monoisotopic Mass: 299.07937252g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 458
- 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: 3.3
- Topological Polar Surface Area: 100?2
Experimental Properties
- PSA: 97.51
Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro- Related Literature
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
61415-69-8 (Benzoic acid, 2-(3,4-dimethylbenzoyl)-5-nitro-) Related Products
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