2,4-dichloro-5-[(3-fluorophenyl)methoxy]aniline

• ChemBase ID: 41452
• Molecular Formular: C13H10Cl2FNO
• Molecular Mass: 286.1290032
• Monoisotopic Mass: 285.01234753
• SMILES: c1c(c(cc(c1N)Cl)Cl)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C13H10Cl2FNO/c14-10-5-11(15)13(6-12(10)17)18-7-8-2-1-3-9(16)4-8/h1-6H,7,17H2
• InChIKey: CTGSZPQSDCVLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(3-fluorophenyl)methoxy]aniline
• IUPAC Traditional name: 2,4-dichloro-5-[(3-fluorophenyl)methoxy]aniline
• Synonyms: 2,4-Dichloro-5-(3-fluorobenzyloxy)aniline; 2,4-Dichloro-5-[(3-fluorobenzyl)oxy]aniline

Database IDs

• CAS Number: 439095-33-7
• MDL Number: MFCD03425777
• PubChem SID: 162046215
• PubChem CID: 2779299

CALCULATED PROPERTIES

• Acid pKa: 19.950006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0618415
• LogD (pH = 7.4): 4.061912
• Log P: 4.061913
• Molar Refractivity: 71.6602 cm^3
• Polarizability: 27.045805 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

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

Product Information

• Purity: >95%