2-(4-chlorophenyl)-4-fluoroaniline

• ChemBase ID: 270119
• Molecular Formular: C12H9ClFN
• Molecular Mass: 221.6579632
• Monoisotopic Mass: 221.04075519
• SMILES: c1(c2ccc(cc2)Cl)c(ccc(c1)F)N
• Canonical SMILES: Clc1ccc(cc1)c1cc(F)ccc1N
• InChI: InChI=1S/C12H9ClFN/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H,15H2
• InChIKey: IIOKEAUIKKVDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-fluoroaniline
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-fluoroaniline
• Synonyms: 2-(4-chlorophenyl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD12824033
• PubChem SID: 164326029
• PubChem CID: 15345616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.535259
• LogD (pH = 7.4): 3.5382535
• Log P: 3.538292
• Molar Refractivity: 60.9158 cm^3
• Polarizability: 23.920267 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.959

Product Information

• Purity: 95%