3-fluoro-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299359
• Molecular Formular: C13H11F2N
• Molecular Mass: 219.2299464
• Monoisotopic Mass: 219.0859558
• SMILES: c1cc(cc(c1)F)CNc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)NCc1cccc(c1)F
• InChI: InChI=1S/C13H11F2N/c14-11-4-1-3-10(7-11)9-16-13-6-2-5-12(15)8-13/h1-8,16H,9H2
• InChIKey: XVCNJUNAJAJEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 637744-58-2
• PubChem SID: 180684890
• PubChem CID: 28455763

CALCULATED PROPERTIES

• Acid pKa: 19.89245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.454093
• LogD (pH = 7.4): 3.455878
• Log P: 3.455901
• Molar Refractivity: 61.2972 cm^3
• Polarizability: 22.217808 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%