3,5-Dinitrobenzoic acid - CAS 99-34-3
Catalog: |
BB042280 |
Product Name: |
3,5-Dinitrobenzoic acid |
CAS: |
99-34-3 |
Synonyms: |
3,5-dinitrobenzoic acid |
IUPAC Name: | 3,5-dinitrobenzoic acid |
Description: | 3,5-Dinitrobenzoic acid (CAS# 99-34-3) is a useful research chemical. |
Molecular Weight: | 212.12 |
Molecular Formula: | C7H4N2O6 |
Canonical SMILES: | C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11) |
InChI Key: | VYWYYJYRVSBHJQ-UHFFFAOYSA-N |
Boiling Point: | 395.5 °C at 760 mmHg |
Melting Point: | 205-209 °C |
Purity: | 98 % |
Density: | 1.683 g/cm3 |
Appearance: | Yellow solid. |
Storage: | Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed. |
MDL: | MFCD00007253 |
LogP: | 2.24760 |
Vapor Pressure: | 0.00000141 [mmHg] |
GHS Hazard Statement: | H302 (99.08%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23125575 | 20121001 | Poly[μ(3)-aqua-aqua(μ(3)-3,5-dinitro-benzoato-κO(1):O(3):O(5))caesium] | Acta crystallographica. Section E, Structure reports online |
22668080 | 20120706 | Electronic nature of substituent X governs reaction mechanism in aminolysis of 4-pyridyl X-substituted-benzoates in acetonitrile | The Journal of organic chemistry |
22243771 | 20120701 | Removal of dinitrotoluenes in wastewater by sono-activated persulfate | Ultrasonics sonochemistry |
22465765 | 20120701 | The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22798839 | 20120701 | Dicyclo-hexyl-ammonium 3,5-dinitro-benzoate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 271 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.00693585 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.00693585 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 129 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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