4-(4-chloro-3,5-dimethylphenoxy)aniline

• ChemBase ID: 20151
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c(cc(cc1C)Oc1ccc(N)cc1)C)Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H14ClNO/c1-9-7-13(8-10(2)14(9)15)17-12-5-3-11(16)4-6-12/h3-8H,16H2,1-2H3
• InChIKey: IGVZXXJGQNYWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3,5-dimethylphenoxy)aniline
• IUPAC Traditional name: 4-(4-chloro-3,5-dimethylphenoxy)aniline
• Synonyms: 4-(4-Chloro-3,5-dimethylphenoxy)aniline

Database IDs

• MDL Number: MFCD02663371
• PubChem SID: 160983458
• PubChem CID: 22688192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.254156
• LogD (pH = 7.4): 4.275219
• Log P: 4.2754946
• Molar Refractivity: 71.8864 cm^3
• Polarizability: 27.178719 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false