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

• ChemBase ID: 19623
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(Oc2ccc(cc2)C)c(N)cccc1Cl
• Canonical SMILES: Cc1ccc(cc1)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C13H12ClNO/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-8H,15H2,1H3
• InChIKey: KFPKMYNBTJDUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-methylphenoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(4-methylphenoxy)aniline
• Synonyms: 3-Chloro-2-(4-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687378
• PubChem SID: 160982930
• PubChem CID: 17605504

CALCULATED PROPERTIES

• Acid pKa: 19.968653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7616742
• LogD (pH = 7.4): 3.762068
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.444347 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