[4-(4-nitrophenoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 272740
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: [N+](=O)(c1ccc(Oc2ccc(cc2)CN)cc1)[O-].Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H12N2O3.ClH/c14-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)15(16)17;/h1-8H,9,14H2;1H
• InChIKey: CVZIPVRMOFWHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-nitrophenoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(4-nitrophenoxy)phenyl]methanamine hydrochloride
• Synonyms: [4-(4-nitrophenoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18252824
• PubChem SID: 164328650
• PubChem CID: 50988704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4464877
• LogD (pH = 7.4): 0.5093201
• Log P: 2.5392857
• Molar Refractivity: 68.0969 cm^3
• Polarizability: 25.87463 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%