2-fluoro-3-(trifluoromethoxy)aniline

• ChemBase ID: 98942
• Molecular Formular: C7H5F4NO
• Molecular Mass: 195.1143128
• Monoisotopic Mass: 195.03072667
• SMILES: Nc1c(c(ccc1)OC(F)(F)F)F
• Canonical SMILES: FC(Oc1cccc(c1F)N)(F)F
• InChI: InChI=1S/C7H5F4NO/c8-6-4(12)2-1-3-5(6)13-7(9,10)11/h1-3H,12H2
• InChIKey: LSRVHFQASBQSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethoxy)aniline
• Synonyms: 3-Amino-alpha,alpha,alpha,2-tetrafluoroanisole; 2-Fluoro-3-(trifluoromethoxy)aniline 99%; 2-Fluoro-3-(trifluoromethoxy)benzenamine

Database IDs

• CAS Number: 1159512-64-7
• MDL Number: MFCD11975313
• PubChem SID: 162085266
• PubChem CID: 25210503

CALCULATED PROPERTIES

• Acid pKa: 18.258043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7180848
• LogD (pH = 7.4): 2.7181327
• Log P: 2.7181334
• Molar Refractivity: 34.0451 cm^3
• Polarizability: 13.399976 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%