2-fluoro-N-phenylaniline

• ChemBase ID: 95034
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: N(c1c(cccc1)F)c1ccccc1
• Canonical SMILES: Fc1ccccc1Nc1ccccc1
• InChI: InChI=1S/C12H10FN/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H
• InChIKey: VMEVTYCKTNNHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-phenylaniline
• IUPAC Traditional name: 2-fluoro-N-phenylaniline
• Synonyms: 2-Fluorodiphenylamine 97%

Database IDs

• CAS Number: 328-20-1
• MDL Number: MFCD03094200
• PubChem SID: 162081685
• PubChem CID: 2774465

CALCULATED PROPERTIES

• Acid pKa: 17.901016
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5558732
• LogD (pH = 7.4): 3.5558736
• Log P: 3.5558736
• Molar Refractivity: 54.7606 cm^3
• Polarizability: 20.71105 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-148°C/15mm

Safety Information

• Storage Warning: Irritant