4-(2-chlorophenoxy)-3-fluoroaniline

• ChemBase ID: 20434
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: O(c1c(cc(N)cc1)F)c1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccccc1Cl
• InChI: InChI=1S/C12H9ClFNO/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2
• InChIKey: WHOGKHVPQVPSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(2-chlorophenoxy)-3-fluoroaniline
• Synonyms: 4-(2-Chlorophenoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD08687427
• PubChem SID: 160983741
• PubChem CID: 26190167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3892615
• LogD (pH = 7.4): 3.3913271
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.36166 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