bromo[4-(methylsulfanyl)phenyl]magnesium

• ChemBase ID: 151824
• Molecular Formular: C7H7BrMgS
• Molecular Mass: 227.40448
• Monoisotopic Mass: 225.93022492
• SMILES: CSc1ccc(cc1)[Mg]Br
• Canonical SMILES: Br[Mg]c1ccc(cc1)SC
• InChI: InChI=1S/C7H7S.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1
• InChIKey: SSVQCUSLJVVRCA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[4-(methylsulfanyl)phenyl]magnesium
• IUPAC Traditional name: bromo[4-(methylsulfanyl)phenyl]magnesium
• Synonyms: 4-Thioanisolemagnesium bromide solution; 4-硫代苯甲醚溴化镁 溶液

Database IDs

• CAS Number: 18620-04-7
• MDL Number: MFCD00672010
• PubChem SID: 162245970; 24879970
• PubChem CID: 10857186

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4426
• LogD (pH = 7.4): 2.4426
• Log P: 2.4426
• Molar Refractivity: 46.9684 cm^3
• Polarizability: 19.826572 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C
• Flash Point: <1.4 °F; <-17 °C
• Density: 0.965 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.5 M in THF
• Linear Formula: H3CSC6H4MgBr

DETAILS

Sigma Aldrich - 561762

Packaging
50 mL in Sure/Seal™
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.