Cas no 94160-44-8 (Benzoic acid,4-(methyloctadecylamino)-3-nitro-)
94160-44-8 structure
Product Name:Benzoic acid,4-(methyloctadecylamino)-3-nitro-
CAS No:94160-44-8
MF:C26H44N2O4
MW:448.6385679245
CID:804935
PubChem ID:21149810
Update Time:2025-04-19
Benzoic acid,4-(methyloctadecylamino)-3-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-(methyloctadecylamino)-3-nitro-
- 4-(methyloctadecylamino)-3-nitrobenzoic acid
- 4-[methyl(octadecyl)amino]-3-nitrobenzoic acid
- EINECS 303-329-0
- 94160-44-8
- UNII-2WAM5EXD5S
- NS00040201
- 2WAM5EXD5S
- DTXSID20240901
- BENZOIC ACID, 4-(METHYLOCTADECYLAMINO)-3-NITRO-
-
- Inchi： 1S/C26H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)24-20-19-23(26(29)30)22-25(24)28(31)32/h19-20,22H,3-18,21H2,1-2H3,(H,29,30)
- InChI Key： CITOGJZWCOOZGD-UHFFFAOYSA-N
- SMILES： [O-][N+](C1C=C(C(=O)O)C=CC=1N(C)CCCCCCCCCCCCCCCCCC)=O
Computed Properties
- Exact Mass: 448.330108
- Monoisotopic Mass: 448.330108
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 32
- Rotatable Bond Count: 19
- Complexity: 495
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 95.2
- XLogP3: 10.2
Experimental Properties
- Density: 1.041
- Boiling Point: 574.6°Cat760mmHg
- Flash Point: 301.3°C
- Refractive Index: 1.528
Benzoic acid,4-(methyloctadecylamino)-3-nitro- Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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