3-(methoxycarbonyl)-4-nitrobenzoic acid

• ChemBase ID: 796872
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: c1(C(=O)O)cc(c(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7NO6/c1-16-9(13)6-4-5(8(11)12)2-3-7(6)10(14)15/h2-4H,1H3,(H,11,12)
• InChIKey: KRACQAXEQJJYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-4-nitrobenzoic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-4-nitrobenzoic acid
• Synonyms: 3-(Methoxycarbonyl)-4-nitrobenzoic acid

Database IDs

• CAS Number: 64152-09-6

CALCULATED PROPERTIES

• Acid pKa: 3.0959382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80010545
• LogD (pH = 7.4): -1.8877425
• Log P: 1.5742899
• Molar Refractivity: 51.66 cm^3
• Polarizability: 19.193047 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%