[(4-fluorophenyl)methyl](propyl)amine

• ChemBase ID: 255539
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: c1(F)ccc(cc1)CNCCC
• Canonical SMILES: CCCNCc1ccc(cc1)F
• InChI: InChI=1S/C10H14FN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h3-6,12H,2,7-8H2,1H3
• InChIKey: QXJDUPVWQCCQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](propyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](propyl)amine
• Synonyms: N-(4-Fluorobenzyl)-1-propylamine; 4-Fluoro-N-n-propylbenzylamine; (4-fluorobenzyl)propylamine; [(4-fluorophenyl)methyl](propyl)amine

Database IDs

• CAS Number: 741698-80-6
• MDL Number: MFCD04489393
• PubChem SID: 164311449
• PubChem CID: 4716573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6441263
• LogD (pH = 7.4): 0.28854358
• Log P: 2.553627
• Molar Refractivity: 48.795 cm^3
• Polarizability: 18.865005 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

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%