2-(4-nitrophenoxy)benzoic acid

• ChemBase ID: 41211
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: c1(C(=O)O)c(Oc2ccc(cc2)[N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9NO5/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
• InChIKey: LZYVYVIQKXALAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 2-(4-nitrophenoxy)benzoic acid
• Synonyms: 2-(4-Nitrophenoxy)benzenecarboxylic acid

Database IDs

• CAS Number: 6082-87-7
• MDL Number: MFCD01002507
• PubChem SID: 162045974
• PubChem CID: 458969

CALCULATED PROPERTIES

• Acid pKa: 3.598524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1743186
• LogD (pH = 7.4): -0.27245393
• Log P: 3.0711
• Molar Refractivity: 66.8797 cm^3
• Polarizability: 24.90619 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 157 °C; 154-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%