[4-(methylamino)-3-nitrophenyl]methanol

• ChemBase ID: 53758
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1c(ccc(c1)CO)NC)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])CO
• InChI: InChI=1S/C8H10N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-4,9,11H,5H2,1H3
• InChIKey: CQTXKCNAHJKKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylamino)-3-nitrophenyl]methanol
• IUPAC Traditional name: [4-(methylamino)-3-nitrophenyl]methanol
• Synonyms: [4-(Methylamino)-3-nitrophenyl]methanol

Database IDs

• CAS Number: 62347-97-1
• MDL Number: MFCD16689902
• PubChem SID: 162058521
• PubChem CID: 12323420

CALCULATED PROPERTIES

• Acid pKa: 14.746469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2686582
• LogD (pH = 7.4): 1.2686584
• Log P: 1.2686584
• Molar Refractivity: 50.3924 cm^3
• Polarizability: 17.681438 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%