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

• ChemBase ID: 19624
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(Oc2c(cc(cc2)C)OC)c(N)cccc1Cl
• Canonical SMILES: COc1cc(C)ccc1Oc1c(N)cccc1Cl
• InChI: InChI=1S/C14H14ClNO2/c1-9-6-7-12(13(8-9)17-2)18-14-10(15)4-3-5-11(14)16/h3-8H,16H2,1-2H3
• InChIKey: DGNQCRDHJGQQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687360
• PubChem SID: 160982931
• PubChem CID: 19624469

CALCULATED PROPERTIES

• Acid pKa: 19.917702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6040647
• LogD (pH = 7.4): 3.6043975
• Log P: 3.6044018
• Molar Refractivity: 73.3084 cm^3
• Polarizability: 27.965746 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false