butyl[(3-fluorophenyl)methyl]amine

• ChemBase ID: 299193
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: CCCCNCc1cccc(c1)F
• Canonical SMILES: CCCCNCc1cccc(c1)F
• InChI: InChI=1S/C11H16FN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3
• InChIKey: CDZXTUXULNFHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: butyl[(3-fluorophenyl)methyl]amine
• Synonyms: N-(3-Fluorobenzyl)-1-butylamine; N-n-Butyl-3-fluorobenzylamine

Database IDs

• CAS Number: 60509-34-4
• PubChem SID: 180684724
• PubChem CID: 457581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19380122
• LogD (pH = 7.4): 0.7832958
• Log P: 2.9981956
• Molar Refractivity: 53.396 cm^3
• Polarizability: 20.708258 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%