2-(4-chloro-3-methylphenoxy)-5-fluoroaniline

• ChemBase ID: 20002
• Molecular Formular: C13H11ClFNO
• Molecular Mass: 251.6839432
• Monoisotopic Mass: 251.05131988
• SMILES: c1(c(cc(cc1)F)N)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H11ClFNO/c1-8-6-10(3-4-11(8)14)17-13-5-2-9(15)7-12(13)16/h2-7H,16H2,1H3
• InChIKey: MSIJXMBOMSOSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
• Synonyms: 2-(4-Chloro-3-methylphenoxy)-5-fluorophenylamine

Database IDs

• MDL Number: MFCD08687381
• PubChem SID: 160983309
• PubChem CID: 26189668

CALCULATED PROPERTIES

• Acid pKa: 19.132675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9046774
• LogD (pH = 7.4): 3.9047737
• Log P: 3.9047751
• Molar Refractivity: 67.0616 cm^3
• Polarizability: 25.095207 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