3-methoxy-4-(trifluoromethyl)aniline

• ChemBase ID: 42954
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1(C(F)(F)F)c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-7-4-5(12)2-3-6(7)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: QRLOMWASJXMURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-methoxy-4-(trifluoromethyl)aniline
• Synonyms: 3-Methoxy-4-(trifluoromethyl)phenylamine

Database IDs

• CAS Number: 106877-20-7
• MDL Number: MFCD11840978
• PubChem SID: 162047717
• PubChem CID: 13750441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8622829
• LogD (pH = 7.4): 1.8644692
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.224734 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 50 °C; 49-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%