3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 92158
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(CCc1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: VZOPVJNBOQOLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-nitrophenyl)propanoic acid
• Synonyms: 3-(4-Nitrophenyl)propionic acid; 3-(4-Nitrophenyl)propanoic acid

Database IDs

• CAS Number: 16642-79-8
• MDL Number: MFCD00126834
• PubChem SID: 162078856
• PubChem CID: 85526

CALCULATED PROPERTIES

• Acid pKa: 3.3167725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1713796
• LogD (pH = 7.4): -1.4269472
• Log P: 1.9955469
• Molar Refractivity: 49.2913 cm^3
• Polarizability: 18.310999 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C
• Partition Coefficient: 1.694
• Hydrophobicity(logP): 1.646

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%