2-(2-methoxyphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 6599
• Molecular Formular: C14H12F3NO2
• Molecular Mass: 283.2457896
• Monoisotopic Mass: 283.08201329
• SMILES: c1c(ccc(c1N)Oc1c(cccc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-19-12-4-2-3-5-13(12)20-11-7-6-9(8-10(11)18)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: PYNDGRAUAXTKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-(2-methoxyphenoxy)benzotrifluoride; 3-Amino-4-(2-methoxyphenoxy)benzotrifluoride 97%

Database IDs

• CAS Number: 175135-08-7
• MDL Number: MFCD00052419
• PubChem SID: 160969906
• PubChem CID: 2735928

CALCULATED PROPERTIES

• Acid pKa: 19.804508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3646307
• LogD (pH = 7.4): 3.3647823
• Log P: 3.3647842
• Molar Refractivity: 69.4361 cm^3
• Polarizability: 25.400793 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28°C

Safety Information

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

Product Information

• Purity: 95%