2-[(dimethylamino)methyl]-4-fluorophenol

• ChemBase ID: 99833
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: Fc1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(F)ccc1O)C
• InChI: InChI=1S/C9H12FNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3
• InChIKey: NEGVGBPSCVOSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-fluorophenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-fluorophenol
• Synonyms: N,N-Dimethyl-5-fluoro-2-hydroxybenzylamine; 2-[(Dimethylamino)methyl]-4-fluorophenol 99%; 5-Fluoro-2-hydroxy-N,N-dimethylbenzylamine; 5-氟-2-羟基-N,N-二甲基苄胺

Database IDs

• CAS Number: 46049-91-6
• MDL Number: MFCD03412238
• PubChem SID: 162086080
• PubChem CID: 10607220

CALCULATED PROPERTIES

• Acid pKa: 7.951149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2324641
• LogD (pH = 7.4): 0.4049731
• Log P: 0.83389515
• Molar Refractivity: 46.798 cm^3
• Polarizability: 17.638874 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225°C
• Density: 1.14
• Refractive Index: 1.5010

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 99%