[4-(4-fluorophenoxy)phenyl]methanaminium chloride

• ChemBase ID: 302657
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: c1cc(ccc1C[NH3+])Oc1ccc(cc1)F.[Cl-]
• Canonical SMILES: [NH3+]Cc1ccc(cc1)Oc1ccc(cc1)F.[Cl-]
• InChI: InChI=1S/C13H12FNO.ClH/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12;/h1-8H,9,15H2;1H
• InChIKey: FSCHAOUFEVMQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluorophenoxy)phenyl]methanaminium chloride
• IUPAC Traditional name: [4-(4-fluorophenoxy)phenyl]methanaminium chloride
• Synonyms: 4-(4-Fluorophenoxy)benzylamine hydrochloride; 4-(4-氟苯氧基)苄胺 盐酸盐

Database IDs

• CAS Number: 568565-86-6
• EC Number: 000-000-0
• MDL Number: MFCD01862521

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.24379894
• LogD (pH = 7.4): 0.711787
• Log P: 2.7420034
• Molar Refractivity: 72.2814 cm^3
• Polarizability: 23.596682 Å^3
• Polar Surface Area: 36.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%