(4-methoxy-3-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 261530
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: [N+](=O)(c1c(ccc(c1)CN)OC)[O-].Cl
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CN.Cl
• InChI: InChI=1S/C8H10N2O3.ClH/c1-13-8-3-2-6(5-9)4-7(8)10(11)12;/h2-4H,5,9H2,1H3;1H
• InChIKey: XXZJZOZQGZVIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-methoxy-3-nitrophenyl)methanamine hydrochloride
• Synonyms: (4-methoxy-3-nitrophenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12912915
• PubChem SID: 164317440
• PubChem CID: 21567612

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.055326
• LogD (pH = 7.4): -0.8420491
• Log P: 0.88132715
• Molar Refractivity: 48.3193 cm^3
• Polarizability: 18.104843 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%