3-(2,4-dinitrophenyl)propanoic acid

• ChemBase ID: 248951
• Molecular Formular: C9H8N2O6
• Molecular Mass: 240.16962
• Monoisotopic Mass: 240.03823599
• SMILES: [N+](=O)(c1cc([N+](=O)[O-])ccc1CCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O6/c12-9(13)4-2-6-1-3-7(10(14)15)5-8(6)11(16)17/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: NJGXPGVYYHJEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dinitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dinitrophenyl)propanoic acid
• Synonyms: 3-(2,4-dinitrophenyl)propanoic acid

Database IDs

• CAS Number: 90417-95-1
• MDL Number: MFCD01110991
• PubChem SID: 164304861
• PubChem CID: 2750513

CALCULATED PROPERTIES

• Acid pKa: 2.8149319
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69235367
• LogD (pH = 7.4): -1.5573256
• Log P: 1.9355311
• Molar Refractivity: 54.6076 cm^3
• Polarizability: 20.370628 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%; 95+%