3-Nitrobenzenebutanoic Acid - CAS 1823-15-0
Catalog: |
BB058647 |
Product Name: |
3-Nitrobenzenebutanoic Acid |
CAS: |
1823-15-0 |
Synonyms: |
4-(3-Nitrophenyl)butanoic Acid |
IUPAC Name: | 4-(3-nitrophenyl)butanoic acid |
Description: | 3-Nitrobenzenebutanoic Acid has Nitrobenzene (N493000) monomer in its structure. which is used in preparation of Pyrazines containing Triphenylamine substitute as monomolecular sensors for detecting Nitroaromatic compounds. |
Molecular Weight: | 209.2 |
Molecular Formula: | C10H11NO4 |
Canonical SMILES: | C1=CC(=CC(=C1)[N+](=O)[O-])CCCC(=O)O |
InChI: | InChI=1S/C10H11NO4/c12-10(13)6-2-4-8-3-1-5-9(7-8)11(14)15/h1,3,5,7H,2,4,6H2,(H,12,13) |
InChI Key: | ZEUMMKNNXDUFAR-UHFFFAOYSA-N |
References: | Charushin, V. N., et al. Russ., (2020). |
Complexity: | 236 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 209.06880783 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 209.06880783 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 83.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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