(4-amino-3-nitrophenyl)(phenyl)methanol

• ChemBase ID: 258727
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: [N+](=O)(c1cc(C(c2ccccc2)O)ccc1N)[O-]
• Canonical SMILES: OC(c1ccc(c(c1)[N+](=O)[O-])N)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8,13,16H,14H2
• InChIKey: GBDIHFMPEGTCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-nitrophenyl)(phenyl)methanol
• IUPAC Traditional name: (4-amino-3-nitrophenyl)(phenyl)methanol
• Synonyms: (4-amino-3-nitrophenyl)(phenyl)methanol

Database IDs

• MDL Number: MFCD08442155
• PubChem SID: 164314637
• PubChem CID: 14518359

CALCULATED PROPERTIES

• Acid pKa: 13.610272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7511935
• LogD (pH = 7.4): 2.7511942
• Log P: 2.7511945
• Molar Refractivity: 69.1818 cm^3
• Polarizability: 25.378057 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.108

Product Information

• Purity: 95%