Cas no 35507-03-0 (Benzoic acid, 4-nitro-,dodecyl ester)
35507-03-0 structure
Product Name:Benzoic acid, 4-nitro-,dodecyl ester
CAS No:35507-03-0
MF:C19H29NO4
MW:335.437865972519
CID:314763
PubChem ID:316206
Update Time:2025-04-19
Benzoic acid, 4-nitro-,dodecyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-nitro-,dodecyl ester
- dodecyl 4-nitrobenzoate
- 4-Nitrobenzoic acid, dodecyl ester
- Dodecyl 4-nitrobenzoate #
- SCHEMBL9505898
- NIXNCBRIBRCGQE-UHFFFAOYSA-N
- 35507-03-0
- DTXSID20311509
- NSC243714
- 4-Nitro-benzoic acid dodecyl ester
- NSC-243714
-
- Inchi： 1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16-24-19(21)17-12-14-18(15-13-17)20(22)23/h12-15H,2-11,16H2,1H3
- InChI Key： NIXNCBRIBRCGQE-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=CC=1)[N+](=O)[O-])=O)CCCCCCCCCCCC
Computed Properties
- Exact Mass: 335.20977
- Monoisotopic Mass: 335.209658
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 24
- Rotatable Bond Count: 13
- Complexity: 346
- 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: 7.7
- Topological Polar Surface Area: 72.1
Experimental Properties
- Density: 1.045
- Boiling Point: 448.7°Cat760mmHg
- Flash Point: 158.3°C
- Refractive Index: 1.507
- PSA: 69.44
- LogP: 6.19570
Benzoic acid, 4-nitro-,dodecyl ester Related Literature
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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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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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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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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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