3-(3-nitrophenyl)propanoic acid

• ChemBase ID: 8921
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1cc(cc(c1)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: ZOANOABZUNJOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(3-nitrophenyl)propanoic acid
• Synonyms: 3-(3-nitrophenyl)propanoic acid; 3-(3-Nitrophenyl)propionic acid

Database IDs

• CAS Number: 1664-57-9
• MDL Number: MFCD01310835
• PubChem SID: 160972228
• PubChem CID: 2760224

CALCULATED PROPERTIES

• Acid pKa: 3.4808772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01450452
• LogD (pH = 7.4): -1.3854617
• Log P: 1.9955469
• Molar Refractivity: 48.2871 cm^3
• Polarizability: 18.311031 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 111 - 113°C
• Hydrophobicity(logP): 1.646

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%