3-chloro-2-(4-chloro-3,5-dimethylphenoxy)aniline

• ChemBase ID: 19614
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: c1(Oc2cc(c(c(c2)C)Cl)C)c(N)cccc1Cl
• Canonical SMILES: Cc1cc(Oc2c(N)cccc2Cl)cc(c1Cl)C
• InChI: InChI=1S/C14H13Cl2NO/c1-8-6-10(7-9(2)13(8)16)18-14-11(15)4-3-5-12(14)17/h3-7H,17H2,1-2H3
• InChIKey: XJTNQWXGZYMDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-chloro-3,5-dimethylphenoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(4-chloro-3,5-dimethylphenoxy)aniline
• Synonyms: 3-Chloro-2-(4-chloro-3,5-dimethylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687227
• PubChem SID: 160982921
• PubChem CID: 26189209

CALCULATED PROPERTIES

• Acid pKa: 19.965782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8792405
• LogD (pH = 7.4): 4.879535
• Log P: 4.879539
• Molar Refractivity: 76.6912 cm^3
• Polarizability: 29.075218 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