4-(3-chloro-4-fluorophenoxy)aniline

• ChemBase ID: 20137
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: c1(cc(Oc2ccc(N)cc2)ccc1F)Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H9ClFNO/c13-11-7-10(5-6-12(11)14)16-9-3-1-8(15)2-4-9/h1-7H,15H2
• InChIKey: VMXCUIQPQNJTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenoxy)aniline
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenoxy)aniline
• Synonyms: 4-(3-Chloro-4-fluorophenoxy)aniline

Database IDs

• MDL Number: MFCD02663373
• PubChem SID: 160983444
• PubChem CID: 26189737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.379997
• LogD (pH = 7.4): 3.391209
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.370403 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