4-fluoro-N-phenylaniline

• ChemBase ID: 95037
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: N(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H10FN/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H
• InChIKey: RBWCFTJQRDTIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-phenylaniline
• IUPAC Traditional name: 4-fluoro-N-phenylaniline
• Synonyms: 4-Fluorodiphenylamine 97%

Database IDs

• CAS Number: 330-83-6
• MDL Number: MFCD01318538
• PubChem SID: 162081688
• PubChem CID: 2774468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5558634
• LogD (pH = 7.4): 3.5558734
• Log P: 3.5558736
• Molar Refractivity: 54.7606 cm^3
• Polarizability: 20.710146 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176-177°C/15mm

Safety Information

• Storage Warning: Irritant