N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde

• ChemBase ID: 295139
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: Cc1ccc(cc1)NCc1ccc(cc1)F.C=O
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)F.O=C
• InChI: InChI=1S/C14H14FN.CH2O/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12;1-2/h2-9,16H,10H2,1H3;1H2
• InChIKey: IJHYQDKIZGSZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde
• Synonyms: N-(4-Ethoxyphenyl)-4-fluorobenzylamine; 4-Ethoxy-N-(4-fluorobenzyl)aniline

Database IDs

• CAS Number: 356531-50-5
• PubChem SID: 180680670
• PubChem CID: 73995005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.79684
• LogD (pH = 7.4): 3.8262324
• Log P: 3.8266203
• Molar Refractivity: 66.122 cm^3
• Polarizability: 24.318314 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%