4-(3,4-difluorophenoxy)aniline

• ChemBase ID: 20169
• Molecular Formular: C12H9F2NO
• Molecular Mass: 221.2027664
• Monoisotopic Mass: 221.06522035
• SMILES: c1(cc(Oc2ccc(N)cc2)ccc1F)F
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C12H9F2NO/c13-11-6-5-10(7-12(11)14)16-9-3-1-8(15)2-4-9/h1-7H,15H2
• InChIKey: IUXWEGLCUFEKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorophenoxy)aniline
• IUPAC Traditional name: 4-(3,4-difluorophenoxy)aniline
• Synonyms: 4-(3,4-Difluorophenoxy)aniline

Database IDs

• CAS Number: 383126-84-9
• MDL Number: MFCD02663360
• PubChem SID: 160983476
• PubChem CID: 26189741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9188209
• LogD (pH = 7.4): 2.9298682
• Log P: 2.930011
• Molar Refractivity: 57.432 cm^3
• Polarizability: 21.153248 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