(2-amino-4-nitrophenyl)methanol

• ChemBase ID: 66345
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])N)CO
• Canonical SMILES: OCc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4,8H2
• InChIKey: NFOINKSCQYECSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-4-nitrophenyl)methanol
• IUPAC Traditional name: (2-amino-4-nitrophenyl)methanol
• Synonyms: (2-Amino-4-nitrophenyl)methanol; 2-(Hydroxymethyl)-5-nitroaniline; 2-Amino-4-nitrobenzyl alcohol; 2-Amino-4-nitrobenzenemethanol

Database IDs

• CAS Number: 78468-34-5
• MDL Number: MFCD01664410
• PubChem SID: 162032083
• PubChem CID: 54198

CALCULATED PROPERTIES

• Acid pKa: 14.685208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.316945
• LogD (pH = 7.4): 0.31695414
• Log P: 0.31695428
• Molar Refractivity: 43.8948 cm^3
• Polarizability: 15.856528 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%