4-(dimethylamino)-3,5-dinitrobenzoic acid

• ChemBase ID: 58782
• Molecular Formular: C9H9N3O6
• Molecular Mass: 255.18426
• Monoisotopic Mass: 255.04913502
• SMILES: c1(c(cc(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N(C)C)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
• InChIKey: HPESPZDCCQMDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-(dimethylamino)-3,5-dinitrobenzoic acid
• Synonyms: 4-(Dimethylamino)-3,5-dinitrobenzoic acid; 4-Dimethylamino-3,5-dinitrobenzoic acid; 4-二甲氨基-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 82366-55-0
• MDL Number: MFCD00024508
• Beilstein Number: 3402505
• PubChem SID: 162063545
• PubChem CID: 521460

CALCULATED PROPERTIES

• Acid pKa: 3.599878
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.27663463
• LogD (pH = 7.4): -1.7242411
• Log P: 1.6188409
• Molar Refractivity: 60.3838 cm^3
• Polarizability: 21.52714 Å^3
• Polar Surface Area: 126.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%