3-fluoro-N-phenylaniline

• ChemBase ID: 95035
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: N(c1cc(ccc1)F)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H10FN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
• InChIKey: YALRBUHWXPELQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-phenylaniline
• IUPAC Traditional name: 3-fluoro-N-phenylaniline
• Synonyms: 3-Fluorodiphenylamine 97%; 3-Fluorodiphenylamine; 3-fluoro-N-phenylaniline

Database IDs

• CAS Number: 500-41-4
• MDL Number: MFCD03094201
• PubChem SID: 162081686
• PubChem CID: 2774466

CALCULATED PROPERTIES

• Acid pKa: 19.664907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5558722
• LogD (pH = 7.4): 3.5558734
• Log P: 3.5558736
• Molar Refractivity: 54.7606 cm^3
• Polarizability: 20.710281 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.065

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%