chloro[(3-fluorophenyl)methyl]magnesium

• ChemBase ID: 94165
• Molecular Formular: C7H6ClFMg
• Molecular Mass: 168.8789432
• Monoisotopic Mass: 167.99924779
• SMILES: [Mg](Cc1cc(ccc1)F)Cl
• Canonical SMILES: Cl[Mg]Cc1cccc(c1)F
• InChI: InChI=1S/C7H6F.ClH.Mg/c1-6-3-2-4-7(8)5-6;;/h2-5H,1H2;1H;/q;;+1/p-1
• InChIKey: BRONYOJLRPWLDQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro[(3-fluorophenyl)methyl]magnesium
• IUPAC Traditional name: chloro[(3-fluorophenyl)methyl]magnesium
• Synonyms: 3-Fluorobenzylmagnesium chloride, 0.50M in 2-MeTHF; 3-Fluorobenzylmagnesium chloride 0.25M solution in diethyl ether; 3-氟苄基氯化镁, 0.50M 2-MeTHF 溶液

Database IDs

• CAS Number: 64168-34-9
• MDL Number: MFCD01319899
• PubChem SID: 162080820
• PubChem CID: 2778154

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1965
• LogD (pH = 7.4): 2.1965
• Log P: 2.1965
• Molar Refractivity: 36.7176 cm^3
• Polarizability: 15.70854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture Sensitive; Flammable
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-14-19-34
• Safety Statements: 8-9-16-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H225-H314-H313
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Concentration: 0.50M in 2-MeTHF