N-[(2-fluorophenyl)methyl]-4-methylaniline; formaldehyde

• ChemBase ID: 299237
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: Cc1ccc(cc1)NCc1ccccc1F.C=O
• Canonical SMILES: Cc1ccc(cc1)NCc1ccccc1F.C=O
• InChI: InChI=1S/C14H14FN.CH2O/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15;1-2/h2-9,16H,10H2,1H3;1H2
• InChIKey: WBMSPIUVAQXQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-methylaniline; formaldehyde
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-methylaniline; formaldehyde
• Synonyms: 4-Ethoxy-N-(2-fluorobenzyl)aniline

Database IDs

• CAS Number: 1019490-81-3
• MDL Number: MFCD00479568
• PubChem SID: 180684768
• PubChem CID: 73996218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8030045
• LogD (pH = 7.4): 3.826315
• Log P: 3.8266203
• Molar Refractivity: 66.122 cm^3
• Polarizability: 24.31816 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%