4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]aniline

• ChemBase ID: 42182
• Molecular Formular: C13H10ClF2NO
• Molecular Mass: 269.6744064
• Monoisotopic Mass: 269.04189807
• SMILES: c1c(c(cc(c1N)F)Cl)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1cc(N)c(cc1Cl)F
• InChI: InChI=1S/C13H10ClF2NO/c14-10-5-11(16)12(17)6-13(10)18-7-8-1-3-9(15)4-2-8/h1-6H,7,17H2
• InChIKey: CSGZATUSAFETSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]aniline
• IUPAC Traditional name: 4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]aniline
• Synonyms: 4-Chloro-2-fluoro-5-[(4-fluorobenzyl)oxy]aniline; 4-Chloro-2-fluoro-5-(4-fluorobenzyloxy)aniline

Database IDs

• MDL Number: MFCD03425812
• PubChem SID: 162046945
• PubChem CID: 2783069

CALCULATED PROPERTIES

• Acid pKa: 18.053875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6005366
• LogD (pH = 7.4): 3.6005697
• Log P: 3.6005702
• Molar Refractivity: 67.0718 cm^3
• Polarizability: 24.875051 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%