{4-[(methylamino)methyl]-3-nitrophenyl}methanol

• ChemBase ID: 298118
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: CNCc1ccc(cc1[N+](=O)[O-])CO
• Canonical SMILES: CNCc1ccc(cc1[N+](=O)[O-])CO
• InChI: InChI=1S/C9H12N2O3/c1-10-5-8-3-2-7(6-12)4-9(8)11(13)14/h2-4,10,12H,5-6H2,1H3
• InChIKey: KRHHEAKDEGDRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(methylamino)methyl]-3-nitrophenyl}methanol
• IUPAC Traditional name: {4-[(methylamino)methyl]-3-nitrophenyl}methanol
• Synonyms: 4-Methoxy-N-methyl-2-nitrobenzylamine; 4-甲氧基-N-甲基-2-硝基苄胺

Database IDs

• CAS Number: 1287217-85-9
• MDL Number: MFCD11846449
• PubChem SID: 180683649
• PubChem CID: 73995348

CALCULATED PROPERTIES

• Acid pKa: 14.581702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.216649
• LogD (pH = 7.4): -0.61411047
• Log P: 0.70422906
• Molar Refractivity: 52.4424 cm^3
• Polarizability: 19.873068 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%