3-(4-fluorophenyl)aniline

• ChemBase ID: 30569
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: c1(c2ccc(cc2)F)cc(N)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C12H10FN/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H,14H2
• InChIKey: ILWUJLSKEHCTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)aniline
• IUPAC Traditional name: 3-(4-fluorophenyl)aniline
• Synonyms: 4'-Fluoro-[1,1'-biphenyl]-3-amine; (4'-fluorobiphenyl-3-yl)amine; 4'-Fluoro-biphenyl-3-ylamine

Database IDs

• CAS Number: 10540-45-1
• MDL Number: MFCD03424674
• PubChem SID: 160993876
• PubChem CID: 2782680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9201548
• LogD (pH = 7.4): 2.9340668
• Log P: 2.9342473
• Molar Refractivity: 56.111 cm^3
• Polarizability: 22.095129 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%