N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299389
• Molecular Formular: C13H12FN
• Molecular Mass: 201.2394832
• Monoisotopic Mass: 201.09537761
• SMILES: c1ccc(cc1)NCc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CNc1ccccc1
• InChI: InChI=1S/C13H12FN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9,15H,10H2
• InChIKey: GLBXMBBVDHNQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]aniline
• Synonyms: N-(3-Fluorobenzyl)aniline

Database IDs

• CAS Number: 83444-26-2
• PubChem SID: 180684920
• PubChem CID: 12937056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3020797
• LogD (pH = 7.4): 3.3130572
• Log P: 3.313199
• Molar Refractivity: 61.0808 cm^3
• Polarizability: 22.553537 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 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-P501

Product Information

• Purity: 97%