4-(3-fluorophenyl)aniline hydrochloride

• ChemBase ID: 93916
• Molecular Formular: C12H11ClFN
• Molecular Mass: 223.6738432
• Monoisotopic Mass: 223.05640526
• SMILES: Nc1ccc(cc1)c1cc(ccc1)F.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)F.Cl
• InChI: InChI=1S/C12H10FN.ClH/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9;/h1-8H,14H2;1H
• InChIKey: IFDYESMPLQOASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739432
• PubChem SID: 162080571
• PubChem CID: 44630765

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