[4-(2,4-dichlorophenoxy)-3-methylphenyl]methanamine hydrochloride

• ChemBase ID: 265323
• Molecular Formular: C14H14Cl3NO
• Molecular Mass: 318.62606
• Monoisotopic Mass: 317.01409711
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1c(cc(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(c(c1)C)Oc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C14H13Cl2NO.ClH/c1-9-6-10(8-17)2-4-13(9)18-14-5-3-11(15)7-12(14)16;/h2-7H,8,17H2,1H3;1H
• InChIKey: WDTRZPZOQHXRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,4-dichlorophenoxy)-3-methylphenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2,4-dichlorophenoxy)-3-methylphenyl]methanamine hydrochloride
• Synonyms: [4-(2,4-dichlorophenoxy)-3-methylphenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD14705731
• PubChem SID: 164321233
• PubChem CID: 47002377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3302716
• LogD (pH = 7.4): 2.2477355
• Log P: 4.320812
• Molar Refractivity: 75.423 cm^3
• Polarizability: 29.532175 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 4.887

Product Information

• Purity: 95%