N-ethyl-3-fluoroaniline hydrochloride

• ChemBase ID: 261135
• Molecular Formular: C8H11ClFN
• Molecular Mass: 175.6310432
• Monoisotopic Mass: 175.05640526
• SMILES: c1c(NCC)cccc1F.Cl
• Canonical SMILES: CCNc1cccc(c1)F.Cl
• InChI: InChI=1S/C8H10FN.ClH/c1-2-10-8-5-3-4-7(9)6-8;/h3-6,10H,2H2,1H3;1H
• InChIKey: FVBSHZOBXDMAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-fluoroaniline hydrochloride
• IUPAC Traditional name: N-ethyl-3-fluoroaniline hydrochloride
• Synonyms: N-ethyl-3-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD12912799
• PubChem SID: 164317045
• PubChem CID: 45791717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9278129
• LogD (pH = 7.4): 1.9453062
• Log P: 1.9455339
• Molar Refractivity: 41.2168 cm^3
• Polarizability: 14.80247 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%