4-(3-fluorophenyl)aniline

• ChemBase ID: 16905
• Molecular Formular: C12H10FN
• Molecular Mass: 187.2129032
• Monoisotopic Mass: 187.07972755
• SMILES: c1(c2ccc(cc2)N)cc(ccc1)F
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C12H10FN/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8H,14H2
• InChIKey: DOUHEBIOTFMLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5728-66-5
• MDL Number: MFCD03424688
• PubChem SID: 160980212
• PubChem CID: 2782681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9236732
• LogD (pH = 7.4): 2.9341123
• Log P: 2.9342473
• Molar Refractivity: 56.111 cm^3
• Polarizability: 22.093727 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+%