5-chloro-2-(4-methylphenoxy)aniline

• ChemBase ID: 19700
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1N)Cl
• InChI: InChI=1S/C13H12ClNO/c1-9-2-5-11(6-3-9)16-13-7-4-10(14)8-12(13)15/h2-8H,15H2,1H3
• InChIKey: OHGYKIYLSCVORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-methylphenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(4-methylphenoxy)aniline
• Synonyms: 5-Chloro-2-(4-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD00086557
• PubChem SID: 160983007
• PubChem CID: 855072

CALCULATED PROPERTIES

• Acid pKa: 19.760546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.761804
• LogD (pH = 7.4): 3.7620697
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.416986 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