4-ethoxy-2-(trifluoromethyl)aniline

• ChemBase ID: 20261
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1c(cc(c(c1)N)C(F)(F)F)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-2-14-6-3-4-8(13)7(5-6)9(10,11)12/h3-5H,2,13H2,1H3
• InChIKey: ITILAORUYLLCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-ethoxy-2-(trifluoromethyl)aniline
• Synonyms: 4-Ethoxy-2-(trifluoromethyl)aniline

Database IDs

• CAS Number: 121307-27-5
• MDL Number: MFCD08687760
• PubChem SID: 160983568
• PubChem CID: 21612538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2199233
• LogD (pH = 7.4): 2.2212877
• Log P: 2.2213051
• Molar Refractivity: 47.9439 cm^3
• Polarizability: 17.015654 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.869

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%