sodium dimethyl(phenyl)silanolate hydrate

• ChemBase ID: 140649
• Molecular Formular: C8H13NaO2Si
• Molecular Mass: 192.26289
• Monoisotopic Mass: 192.05825047
• SMILES: C[Si](C)(c1ccccc1)[O-].O.[Na+]
• Canonical SMILES: [O-][Si](c1ccccc1)(C)C.O.[Na+]
• InChI: InChI=1S/C8H11OSi.Na.H2O/c1-10(2,9)8-6-4-3-5-7-8;;/h3-7H,1-2H3;;1H2/q-1;+1
• InChIKey: GTSOGRDRMFDZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium dimethyl(phenyl)silanolate hydrate
• IUPAC Traditional name: sodium dimethyl(phenyl)silanolate hydrate
• Synonyms: Phenyl(dimethyl)silanolate sodium salt; Sodium dimethylphenylsilanolate hydrate; 苯基(二甲基)硅醇盐 钠盐; 二甲基苯基硅醇钠 水合物

Database IDs

• MDL Number: MFCD08457664
• PubChem SID: 162234890; 24885151
• PubChem CID: 23693091

CALCULATED PROPERTIES

• Acid pKa: 12.447011
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1631999
• LogD (pH = 7.4): 1.1631961
• Log P: 1.1632
• Molar Refractivity: 38.4774 cm^3
• Polarizability: 17.275509 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-218 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5)Si(ONa)(CH3)2 · xH2O

DETAILS

Sigma Aldrich - 673269

Application
A useful silicon nucleophile for Pd-catalyzed cross-coupling.1
Packaging
1, 5 g in glass bottle
Protocols & Applications
Cross-Coupling using Organosilanols as Powerful Nucleophiles