4-(3-nitrophenyl)benzoic acid

• ChemBase ID: 43115
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(cc(ccc1)c1ccc(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)
• InChIKey: VTIDLRLMTWAWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)benzoic acid
• IUPAC Traditional name: 4-(3-nitrophenyl)benzoic acid
• Synonyms: 3'-Nitro[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 5737-85-9
• MDL Number: MFCD01846432
• PubChem SID: 162047878
• PubChem CID: 2753362

CALCULATED PROPERTIES

• Acid pKa: 4.0614953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7675005
• LogD (pH = 7.4): 0.09529556
• Log P: 3.2180383
• Molar Refractivity: 65.7751 cm^3
• Polarizability: 25.45312 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%