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

• ChemBase ID: 20081
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: c1(c(cc(Oc2c(cc(N)cc2)Cl)cc1C)C)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H13Cl2NO/c1-8-5-11(6-9(2)14(8)16)18-13-4-3-10(17)7-12(13)15/h3-7H,17H2,1-2H3
• InChIKey: IOVGTLBGPQGCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687228
• PubChem SID: 160983388
• PubChem CID: 26189718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8744535
• LogD (pH = 7.4): 4.8794746
• Log P: 4.879539
• Molar Refractivity: 76.6912 cm^3
• Polarizability: 29.073477 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