4-(difluoromethoxy)-2-methylaniline

• ChemBase ID: 26215
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: C(Oc1cc(c(cc1)N)C)(F)F
• Canonical SMILES: FC(Oc1ccc(c(c1)C)N)F
• InChI: InChI=1S/C8H9F2NO/c1-5-4-6(12-8(9)10)2-3-7(5)11/h2-4,8H,11H2,1H3
• InChIKey: PHSXSKMXVMWZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-2-methylaniline
• IUPAC Traditional name: 4-(difluoromethoxy)-2-methylaniline
• Synonyms: 4-(Difluoromethoxy)-2-methylaniline

Database IDs

• CAS Number: 39211-57-9
• MDL Number: MFCD03422548
• PubChem SID: 160989522
• PubChem CID: 7019303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3978598
• LogD (pH = 7.4): 2.4264512
• Log P: 2.4268281
• Molar Refractivity: 42.2717 cm^3
• Polarizability: 15.277441 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false