4-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 98241
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1ccc(cc1)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
• InChIKey: OXFDNUZWKFKMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 4-(2,2,2-trifluoroethoxy)aniline; 4-(2,2,2-Trifluoroethoxy)aniline 97%

Database IDs

• CAS Number: 57946-61-9
• MDL Number: MFCD00077606
• PubChem SID: 162084693
• PubChem CID: 2777119

CALCULATED PROPERTIES

• Acid pKa: 19.858774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8920397
• LogD (pH = 7.4): 1.9410819
• Log P: 1.9417448
• Molar Refractivity: 42.6717 cm^3
• Polarizability: 15.237949 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 66 - 68°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.292

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%