3-(4-fluorophenyl)aniline hydrochloride

• ChemBase ID: 93915
• Molecular Formular: C12H11ClFN
• Molecular Mass: 223.6738432
• Monoisotopic Mass: 223.05640526
• SMILES: Fc1ccc(cc1)c1cc(ccc1)N.Cl
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C12H10FN.ClH/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;/h1-8H,14H2;1H
• InChIKey: OQAWFGZLEMBZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10540-45-1
• MDL Number: MFCD06739428
• PubChem SID: 162080570
• PubChem CID: 44717286

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