(2-amino-5-nitrophenyl)methanol

• ChemBase ID: 803916
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(O)c1c(ccc(c1)[N+](=O)[O-])N
• Canonical SMILES: OCc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4,8H2
• InChIKey: XEALBFKUNCXFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-amino-5-nitrophenyl)methanol
• Synonyms: (2-AMINO-5-NITROPHENYL)METHANOL

Database IDs

• CAS Number: 77242-30-9

CALCULATED PROPERTIES

• Acid pKa: 14.557119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3169494
• LogD (pH = 7.4): 0.3169542
• Log P: 0.31695428
• Molar Refractivity: 43.8948 cm^3
• Polarizability: 15.85565 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%