4-(2,4,6-trichlorophenoxymethyl)aniline

• ChemBase ID: 250665
• Molecular Formular: C13H10Cl3NO
• Molecular Mass: 302.5836
• Monoisotopic Mass: 300.98279699
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)COc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C13H10Cl3NO/c14-9-5-11(15)13(12(16)6-9)18-7-8-1-3-10(17)4-2-8/h1-6H,7,17H2
• InChIKey: ZVVJEFJHPCVJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trichlorophenoxymethyl)aniline
• IUPAC Traditional name: 4-(2,4,6-trichlorophenoxymethyl)aniline
• Synonyms: 4-[(2,4,6-trichlorophenoxy)methyl]aniline

Database IDs

• MDL Number: MFCD08271770
• PubChem SID: 164306575
• PubChem CID: 7064061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5152626
• LogD (pH = 7.4): 4.5231543
• Log P: 4.523256
• Molar Refractivity: 76.2486 cm^3
• Polarizability: 29.265188 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%