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

• ChemBase ID: 51478
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1c(cc(cc1)CO)NC)[O-]
• Canonical SMILES: CNc1cc(CO)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-9-7-4-6(5-11)2-3-8(7)10(12)13/h2-4,9,11H,5H2,1H3
• InChIKey: HAQQZQCYPNMION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylamino)-4-nitrophenyl]methanol
• IUPAC Traditional name: [3-(methylamino)-4-nitrophenyl]methanol
• Synonyms: 3-(Methylamino)-4-nitrobenzyl alcohol; 5-(Hydroxymethyl)-N-methyl-2-nitroaniline 95+%; [3-(Methylamino)-4-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD16622776
• PubChem SID: 162056241
• PubChem CID: 10702566

CALCULATED PROPERTIES

• Acid pKa: 14.55168
• 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: 17.681414 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 93 °C; 90-93°C

Safety Information

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

Product Information

• Purity: >95%