1-(4-fluorophenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 297609
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: CNCC(c1ccc(cc1)F)O
• Canonical SMILES: CNCC(c1ccc(cc1)F)O
• InChI: InChI=1S/C9H12FNO/c1-11-6-9(12)7-2-4-8(10)5-3-7/h2-5,9,11-12H,6H2,1H3
• InChIKey: IOZLGDJGPLSIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(methylamino)ethanol
• Synonyms: 1-(4-Fluorophenyl)-2-(methylamino)ethanol; 1-(4-氟苯基)-2-(甲氨基)乙醇

Database IDs

• MDL Number: MFCD08060991
• PubChem SID: 180683140
• PubChem CID: 21943407

CALCULATED PROPERTIES

• Acid pKa: 14.081559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1105733
• LogD (pH = 7.4): -0.9296966
• Log P: 1.0439616
• Molar Refractivity: 45.4849 cm^3
• Polarizability: 17.652065 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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-P501A

Product Information

• Purity: 98%