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

• ChemBase ID: 19766
• Molecular Formular: C15H13ClF3NO
• Molecular Mass: 315.7180296
• Monoisotopic Mass: 315.06377638
• SMILES: C(c1cc(c(Oc2cc(c(c(c2)C)Cl)C)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3NO/c1-8-5-11(6-9(2)14(8)16)21-13-4-3-10(7-12(13)20)15(17,18)19/h3-7H,20H2,1-2H3
• InChIKey: FRFHKLYQWNKCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline; 2-Amino-4'-chloro-3',5'-dimethyl-4-(trifluoromethyl)diphenyl ether; 3-Amino-4-(4-chloro-3,5-dimethylphenoxy)benzotrifluoride; 2-(4-Chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline 97%

Database IDs

• CAS Number: 175134-99-3
• MDL Number: MFCD00052423
• PubChem SID: 160983073
• PubChem CID: 2735886

CALCULATED PROPERTIES

• Acid pKa: 19.854546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1531878
• LogD (pH = 7.4): 5.153341
• Log P: 5.153343
• Molar Refractivity: 77.8601 cm^3
• Polarizability: 28.280893 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false