3-(2-nitrophenyl)propanoic acid

• ChemBase ID: 264544
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1c(CCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)
• InChIKey: OARKUZWAGHQLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-nitrophenyl)propanoic acid
• Synonyms: 3-(2-nitrophenyl)propanoic acid

Database IDs

• MDL Number: MFCD00130002
• PubChem SID: 164320454
• PubChem CID: 74818

CALCULATED PROPERTIES

• Acid pKa: 3.3196933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16860327
• LogD (pH = 7.4): -1.4263078
• Log P: 1.9955469
• Molar Refractivity: 49.2913 cm^3
• Polarizability: 18.311222 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%