2-fluoro-N-methylaniline

• ChemBase ID: 94221
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: N(c1c(cccc1)F)C
• Canonical SMILES: CNc1ccccc1F
• InChI: InChI=1S/C7H8FN/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,1H3
• InChIKey: LDVAIJZDACHGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methylaniline
• IUPAC Traditional name: 2-fluoro-N-methylaniline
• Synonyms: N-Methyl-2-fluoroaniline; o-Fluoro-N-methylaniline; 2-Fluoro-N-methylbenzenamine; N-(2-Fluorophenyl)methylamine; N-Methyl-2-fluoroaniline; N-Methyl-o-fluoroaniline; (2-Fluorophenyl)methylamine; 2-Fluoro-N-methylaniline

Database IDs

• CAS Number: 1978-38-7
• MDL Number: MFCD00028030
• PubChem SID: 162080876
• PubChem CID: 2759010

CALCULATED PROPERTIES

• Acid pKa: 19.44044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5867006
• LogD (pH = 7.4): 1.5887003
• Log P: 1.5887259
• Molar Refractivity: 36.4682 cm^3
• Polarizability: 12.966618 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.10
• Hydrophobicity(logP): 2.086

Safety Information

• Storage Warning: Flammable/Irritant

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - F593500

An aniline derivative used in the preparation of various pharmaceutical compounds such as muscarinic agonists.