2-(3-nitrophenyl)benzoic acid

• ChemBase ID: 290654
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: O=C(c1ccccc1c1cccc([N+](=O)[O-])c1)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9NO4/c15-13(16)12-7-2-1-6-11(12)9-4-3-5-10(8-9)14(17)18/h1-8H,(H,15,16)
• InChIKey: LGZSDFBCFHDCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)benzoic acid
• IUPAC Traditional name: 2-(3-nitrophenyl)benzoic acid
• Synonyms: 3'-Nitro-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 37174-74-6
• PubChem SID: 180676185
• PubChem CID: 12031957

CALCULATED PROPERTIES

• Acid pKa: 3.6601808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3807688
• LogD (pH = 7.4): -0.103041254
• Log P: 3.2180383
• Molar Refractivity: 64.7709 cm^3
• Polarizability: 25.457237 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%