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

• ChemBase ID: 19598
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: c1(Oc2cc(F)ccc2)c(N)cccc1Cl
• Canonical SMILES: Fc1cccc(c1)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C12H9ClFNO/c13-10-5-2-6-11(15)12(10)16-9-4-1-3-8(14)7-9/h1-7H,15H2
• InChIKey: MZZRTUWQMILEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687309
• PubChem SID: 160982905
• PubChem CID: 19624464

CALCULATED PROPERTIES

• Acid pKa: 19.960518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.391122
• LogD (pH = 7.4): 3.3913507
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.364273 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