5-fluoro-2-(2-methoxy-4-methylphenoxy)aniline

• ChemBase ID: 20013
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: O(c1c(cc(cc1)F)N)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1Oc1ccc(cc1N)F
• InChI: InChI=1S/C14H14FNO2/c1-9-3-5-13(14(7-9)17-2)18-12-6-4-10(15)8-11(12)16/h3-8H,16H2,1-2H3
• InChIKey: IXJDGGHFCGSGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(2-methoxy-4-methylphenoxy)aniline
• IUPAC Traditional name: 5-fluoro-2-(2-methoxy-4-methylphenoxy)aniline
• Synonyms: 5-Fluoro-2-(2-methoxy-4-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687842
• PubChem SID: 160983320
• PubChem CID: 19627141

CALCULATED PROPERTIES

• Acid pKa: 19.087362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1429343
• LogD (pH = 7.4): 3.1430576
• Log P: 3.143059
• Molar Refractivity: 68.72 cm^3
• Polarizability: 25.73926 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.684

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%