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

• ChemBase ID: 19675
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cc(F)ccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1cccc(c1)F
• InChI: InChI=1S/C12H9ClFNO/c13-8-4-5-12(11(15)6-8)16-10-3-1-2-9(14)7-10/h1-7H,15H2
• InChIKey: PEWQUXYAJOENIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-fluorophenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(3-fluorophenoxy)aniline
• Synonyms: 5-Chloro-2-(3-fluorophenoxy)aniline

Database IDs

• MDL Number: MFCD08687315
• PubChem SID: 160982982
• PubChem CID: 19624530

CALCULATED PROPERTIES

• Acid pKa: 19.752539
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3911974
• LogD (pH = 7.4): 3.3913517
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.338057 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