4-hydroxy-3-methoxy-5-nitrobenzoic acid

• ChemBase ID: 291352
• Molecular Formular: C8H7NO6
• Molecular Mass: 213.14428
• Monoisotopic Mass: 213.02733695
• SMILES: O=C(O)c1cc([N+](=O)[O-])c(O)c(OC)c1
• Canonical SMILES: COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
• InChIKey: AEDVAGWYAKIOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxy-5-nitrobenzoic acid
• IUPAC Traditional name: 4-hydroxy-3-methoxy-5-nitrobenzoic acid
• Synonyms: 4-Hydroxy-3-methoxy-5-nitrobenzoic acid

Database IDs

• CAS Number: 15785-54-3
• MDL Number: MFCD06203146
• PubChem SID: 180676883
• PubChem CID: 15527939

CALCULATED PROPERTIES

• Acid pKa: 3.5994618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78981346
• LogD (pH = 7.4): -2.459422
• Log P: 1.1095763
• Molar Refractivity: 48.0788 cm^3
• Polarizability: 17.916876 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%