4-(2-chlorophenoxy)-3-methylaniline

• ChemBase ID: 20355
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: O(c1c(cc(N)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1ccccc1Cl
• InChI: InChI=1S/C13H12ClNO/c1-9-8-10(15)6-7-12(9)16-13-5-3-2-4-11(13)14/h2-8H,15H2,1H3
• InChIKey: CWDBKDXOJHCDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)-3-methylaniline
• IUPAC Traditional name: 4-(2-chlorophenoxy)-3-methylaniline
• Synonyms: 4-(2-Chlorophenoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08687437
• PubChem SID: 160983662
• PubChem CID: 18616820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7320821
• LogD (pH = 7.4): 3.7616823
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.442873 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