3-chloro-4-(2-fluorophenoxy)aniline

• ChemBase ID: 20051
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: O(c1c(cc(N)cc1)Cl)c1c(F)cccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccccc1F
• InChI: InChI=1S/C12H9ClFNO/c13-9-7-8(15)5-6-11(9)16-12-4-2-1-3-10(12)14/h1-7H,15H2
• InChIKey: RSMXIDABZOEWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2-fluorophenoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(2-fluorophenoxy)aniline
• Synonyms: 3-Chloro-4-(2-fluorophenoxy)aniline

Database IDs

• MDL Number: MFCD08687311
• PubChem SID: 160983358
• PubChem CID: 17605535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.387728
• LogD (pH = 7.4): 3.3913078
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.36276 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