3,4-Dinitrobenzoic acid

• CAS: 528-45-0
• Catalog Number: ACM528450
• Category: Other Products
• Molecular Weight: 212.11
• Molecular Formula: C7H4N2O6
• Synonyms: Benzoic acid, 3,4-dinitro-
• IUPAC Name: 3,4-dinitrobenzoic acid
• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• InChI Key: OMVRRHJJQILIJX-UHFFFAOYSA-N
• Boiling Point: 459ºC at 760 mmHg
• Melting Point: 165-167ºC
• Flash Point: 208.4ºC
• Density: 1.688 g/cm³
• Appearance: light yellow solid
• Complexity: 293
• Defined Atom Stereocenter Count: 0
• EC Number: 208-433-9
• Exact Mass: 212.0069
• Formal Charge: 0
• Hazard Statements: Xi:Irritant
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Heavy Atom Count: 15
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 212.0069
• Rotatable Bond Count: 1
• Safety Description: S26-S37/39
• Stability: Stable at room temperature in closed containers under normal storage and handling conditions.
• Topological Polar Surface Area: 129 Ų
• XLogP3-AA: 1.1