(3-amino-4-nitrophenyl)methanol

• ChemBase ID: 297243
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1cc(c(cc1CO)N)[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-3,10H,4,8H2
• InChIKey: RJWFCFBJYSMGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-nitrophenyl)methanol
• IUPAC Traditional name: (3-amino-4-nitrophenyl)methanol
• Synonyms: 5-Methoxy-2-nitroaniline

Database IDs

• CAS Number: 16133-49-6
• EC Number: 240-293-4
• MDL Number: MFCD00179573
• PubChem SID: 180682774
• PubChem CID: 45121111

CALCULATED PROPERTIES

• Acid pKa: 14.881746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96695375
• LogD (pH = 7.4): 0.9669543
• Log P: 0.9669543
• Molar Refractivity: 44.899 cm^3
• Polarizability: 15.858016 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%