(3-amino-5-nitrophenyl)methanol

• ChemBase ID: 68999
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(O)c1cc(cc(c1)[N+](=O)[O-])N
• Canonical SMILES: OCc1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-3,10H,4,8H2
• InChIKey: QOQKOVFSUNXURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-nitrophenyl)methanol
• IUPAC Traditional name: (3-amino-5-nitrophenyl)methanol
• Synonyms: (3-Amino-5-nitrophenyl)methanol

Database IDs

• CAS Number: 90390-46-8
• MDL Number: MFCD08236778
• PubChem SID: 162034729
• PubChem CID: 15540036

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.3169115
• LogD (pH = 7.4): 0.31695372
• Log P: 0.31695428
• Molar Refractivity: 43.8948 cm^3
• Polarizability: 15.856288 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.70591
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%