[4-(3-nitrophenoxy)phenyl]methanol

• ChemBase ID: 236084
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: [N+](=O)(c1cc(Oc2ccc(cc2)CO)ccc1)[O-]
• Canonical SMILES: OCc1ccc(cc1)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO4/c15-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)14(16)17/h1-8,15H,9H2
• InChIKey: XZTZGVPWRHKWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-nitrophenoxy)phenyl]methanol
• IUPAC Traditional name: [4-(3-nitrophenoxy)phenyl]methanol
• Synonyms: [4-(3-nitrophenoxy)phenyl]methanol

Database IDs

• MDL Number: MFCD12863622
• PubChem SID: 164291994
• PubChem CID: 54915386

CALCULATED PROPERTIES

• Acid pKa: 14.996156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6461675
• LogD (pH = 7.4): 2.6461675
• Log P: 2.6461675
• Molar Refractivity: 66.4394 cm^3
• Polarizability: 24.983896 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%