N-[(2-fluorophenyl)methyl]aniline

• ChemBase ID: 255554
• Molecular Formular: C13H12FN
• Molecular Mass: 201.2394832
• Monoisotopic Mass: 201.09537761
• SMILES: c1(CNc2ccccc2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1ccccc1
• InChI: InChI=1S/C13H12FN/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9,15H,10H2
• InChIKey: HPLOQKBWLYWYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]aniline
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]aniline
• Synonyms: N-(2-Fluorobenzyl)aniline; N-[(2-fluorophenyl)methyl]aniline

Database IDs

• CAS Number: 940362-32-3
• MDL Number: MFCD06408526
• PubChem SID: 164311464
• PubChem CID: 4711891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3043482
• LogD (pH = 7.4): 3.3130865
• Log P: 3.313199
• Molar Refractivity: 61.0808 cm^3
• Polarizability: 22.553398 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.232

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%