ethyl[(3-fluorophenyl)methyl]amine

• ChemBase ID: 248131
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1c(F)cccc1CNCC
• Canonical SMILES: CCNCc1cccc(c1)F
• InChI: InChI=1S/C9H12FN/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6,11H,2,7H2,1H3
• InChIKey: QAPAPLIQQTVEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: ethyl[(3-fluorophenyl)methyl]amine
• Synonyms: N-(3-Fluorobenzyl)ethylamine; N-Ethyl-3-fluorobenzylamine; N-(3-fluorobenzyl)ethanamine

Database IDs

• CAS Number: 90389-85-8
• MDL Number: MFCD06655514
• PubChem SID: 164304041
• PubChem CID: 457578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1386911
• LogD (pH = 7.4): -0.02746987
• Log P: 2.0311046
• Molar Refractivity: 44.271 cm^3
• Polarizability: 17.022459 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 246°C
• Hydrophobicity(logP): 2.182

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 97%