2-(3-fluorophenyl)aniline hydrochloride

• ChemBase ID: 93913
• Molecular Formular: C12H11ClFN
• Molecular Mass: 223.6738432
• Monoisotopic Mass: 223.05640526
• SMILES: Fc1cc(ccc1)c1c(cccc1)N.Cl
• Canonical SMILES: Fc1cccc(c1)c1ccccc1N.Cl
• InChI: InChI=1S/C12H10FN.ClH/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14;/h1-8H,14H2;1H
• InChIKey: YKGDEUOROHULIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)aniline hydrochloride
• IUPAC Traditional name: 2-(3-fluorophenyl)aniline hydrochloride
• Synonyms: 3'-Fluoro-[1,1'-biphenyl]-2-amine hydrochloride

Database IDs

• CAS Number: 139769-18-9
• MDL Number: MFCD06795781
• PubChem SID: 162080568
• PubChem CID: 2758972

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9275243
• LogD (pH = 7.4): 2.934162
• Log P: 2.9342473
• Molar Refractivity: 56.111 cm^3
• Polarizability: 22.096895 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%