(2-methoxy-5-nitrophenyl)methanamine

• ChemBase ID: 261446
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1cc(c(cc1)OC)CN)[O-]
• Canonical SMILES: NCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5,9H2,1H3
• InChIKey: LHQPIGVESZOYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-nitrophenyl)methanamine
• IUPAC Traditional name: (2-methoxy-5-nitrophenyl)methanamine
• Synonyms: (2-methoxy-5-nitrophenyl)methanamine

Database IDs

• MDL Number: MFCD11133999
• PubChem SID: 164317356
• PubChem CID: 43082644

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8837708
• LogD (pH = 7.4): -0.33994144
• Log P: 0.88132715
• Molar Refractivity: 48.3193 cm^3
• Polarizability: 18.101646 Å^3
• Polar Surface Area: 81.07 Å^2

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%