3-chloro-2-(2,4-dimethylphenoxy)aniline

• ChemBase ID: 19593
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(Oc2c(cc(cc2)C)C)c(N)cccc1Cl
• Canonical SMILES: Cc1ccc(c(c1)C)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C14H14ClNO/c1-9-6-7-13(10(2)8-9)17-14-11(15)4-3-5-12(14)16/h3-8H,16H2,1-2H3
• InChIKey: RPAHTZZPAGNAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687270
• PubChem SID: 160982900
• PubChem CID: 19624465

CALCULATED PROPERTIES

• Acid pKa: 19.96621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.275054
• LogD (pH = 7.4): 4.275489
• Log P: 4.2754946
• Molar Refractivity: 71.8864 cm^3
• Polarizability: 27.210354 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