2-fluoro-4-phenylaniline hydrochloride

• ChemBase ID: 255765
• Molecular Formular: C12H11ClFN
• Molecular Mass: 223.6738432
• Monoisotopic Mass: 223.05640526
• SMILES: c1(cc(c(cc1)N)F)c1ccccc1.Cl
• Canonical SMILES: Nc1ccc(cc1F)c1ccccc1.Cl
• InChI: InChI=1S/C12H10FN.ClH/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9;/h1-8H,14H2;1H
• InChIKey: RCGWKRKRHFTHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-phenylaniline hydrochloride
• IUPAC Traditional name: 2-fluoro-4-phenylaniline hydrochloride
• Synonyms: 3-fluoro-1,1'-biphenyl-4-amine hydrochloride

Database IDs

• MDL Number: MFCD10666929
• PubChem SID: 164311675
• PubChem CID: 42935477

CALCULATED PROPERTIES

• Acid pKa: 19.030777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9338958
• LogD (pH = 7.4): 2.9342427
• Log P: 2.9342473
• Molar Refractivity: 56.111 cm^3
• Polarizability: 22.095144 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.146

Product Information

• Purity: 95%