4-(benzyloxy)-2-nitrophenol

• ChemBase ID: 161837
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1cc(cc(c1O)[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cc(OCc2ccccc2)ccc1O
• InChI: InChI=1S/C13H11NO4/c15-13-7-6-11(8-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,15H,9H2
• InChIKey: VRYYLYCOPKQGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-nitrophenol
• IUPAC Traditional name: 4-(benzyloxy)-2-nitrophenol
• Synonyms: 2-Nitro-4-(phenylmethoxy)phenol; 4-(Benzyloxy)-2-nitrophenol; 2-Nitro-4-(benzyloxy)phenol; 4-Benzyloxy-2-nitrophenol

Database IDs

• CAS Number: 96315-18-3
• PubChem SID: 162255972
• PubChem CID: 4606634

CALCULATED PROPERTIES

• Acid pKa: 6.810096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1558905
• LogD (pH = 7.4): 2.5017042
• Log P: 3.1764665
• Molar Refractivity: 66.4394 cm^3
• Polarizability: 24.918114 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B287155

4-Benzyloxy-2-nitrophenol is used for the preparation of novel anilide compounds as acyl CoA cholesterol acyltransferase inhibitors.

REFERENCES

• Anon, et al.: J. Med. Chem., 1971, 14, 1075 (1971)
• Anon., et al.: J. Med. Chem., 27, 914 (1971)