Cas no 67521-97-5 (Benzoic acid, 3-(dimethylamino)-, (4-nitrophenyl)methyl ester)
67521-97-5 structure
Product Name:Benzoic acid, 3-(dimethylamino)-, (4-nitrophenyl)methyl ester
CAS No:67521-97-5
MF:C16H16N2O4
MW:300.309244155884
CID:2797747
PubChem ID:2365158
Update Time:2025-04-21
Benzoic acid, 3-(dimethylamino)-, (4-nitrophenyl)methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 3-(dimethylamino)-, (4-nitrophenyl)methyl ester
- 67521-97-5
- DTXSID80368271
- Z18416306
- 4-NITROBENZYL 3-(DIMETHYLAMINO)BENZOATE
- AKOS033618585
-
- Inchi： 1S/C16H16N2O4/c1-17(2)15-5-3-4-13(10-15)16(19)22-11-12-6-8-14(9-7-12)18(20)21/h3-10H,11H2,1-2H3
- InChI Key： DDFQJZYAZYIHIH-UHFFFAOYSA-N
- SMILES： O(C(C1=CC=CC(=C1)N(C)C)=O)CC1C=CC(=CC=1)[N+](=O)[O-]
Computed Properties
- Exact Mass: 300.11100700Da
- Monoisotopic Mass: 300.11100700Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 5
- Complexity: 386
- 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: 3.2
- Topological Polar Surface Area: 75.4?2
Benzoic acid, 3-(dimethylamino)-, (4-nitrophenyl)methyl ester Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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