3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid

• ChemBase ID: 78724
• Molecular Formular: C9H8N2O7
• Molecular Mass: 256.16902
• Monoisotopic Mass: 256.03315061
• SMILES: [N+](=O)(c1c(c(cc(c1)CCC(=O)O)[N+](=O)[O-])O)[O-]
• Canonical SMILES: OC(=O)CCc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H8N2O7/c12-8(13)2-1-5-3-6(10(15)16)9(14)7(4-5)11(17)18/h3-4,14H,1-2H2,(H,12,13)
• InChIKey: NZNKSEVNZBZPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
• Synonyms: 3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid; 3-(3,5-Dinitro-4-hydroxyphenyl)propionic acid

Database IDs

• CAS Number: 108302-82-5
• MDL Number: MFCD00047679
• PubChem SID: 162043487
• PubChem CID: 289352

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.841819
• LogD (pH = 7.4): -3.719452
• Log P: 1.6319659
• Molar Refractivity: 58.5969 cm^3
• Polarizability: 21.078863 Å^3
• Polar Surface Area: 149.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.4552827
• H Acceptors: 7

PROPERTIES

Physical Property

• Apperance: yellow

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C