3-nitro-5-phenylbenzoic acid

• ChemBase ID: 290666
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: O=C(c1cc(c2ccccc2)cc([N+](=O)[O-])c1)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C13H9NO4/c15-13(16)11-6-10(7-12(8-11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: BIVASMLLEKRCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-phenylbenzoic acid
• IUPAC Traditional name: 3-nitro-5-phenylbenzoic acid
• Synonyms: 5-Nitro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 188355-96-6
• PubChem SID: 180676197
• PubChem CID: 22396295

CALCULATED PROPERTIES

• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4003184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1307687
• LogD (pH = 7.4): -0.18479694
• Log P: 3.2180383
• Molar Refractivity: 64.7709 cm^3
• Polarizability: 25.453327 Å^3

PROPERTIES

Product Information

• Purity: 95+%