[(4-bromophenyl)sulfanyl](tert-butyl)dimethylsilane

• ChemBase ID: 139178
• Molecular Formular: C12H19BrSSi
• Molecular Mass: 303.33376
• Monoisotopic Mass: 302.01601014
• SMILES: CC(C)(C)[Si](C)(C)Sc1ccc(cc1)Br
• Canonical SMILES: CC([Si](Sc1ccc(cc1)Br)(C)C)(C)C
• InChI: InChI=1S/C12H19BrSSi/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11/h6-9H,1-5H3
• InChIKey: ZVSDFKXSTADQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)sulfanyl](tert-butyl)dimethylsilane
• IUPAC Traditional name: [(4-bromophenyl)sulfanyl](tert-butyl)dimethylsilane
• Synonyms: (4-Bromophenylthio)dimethyl-tert-butylsilane; (4-溴苯基硫代)二甲基叔丁基硅烷

Database IDs

• CAS Number: 153312-70-0
• MDL Number: MFCD05664244
• PubChem SID: 24880630; 162233426
• PubChem CID: 10924696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3572
• LogD (pH = 7.4): 5.3572
• Log P: 5.3572
• Molar Refractivity: 69.9154 cm^3
• Polarizability: 30.032328 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.)
• Boiling Point: 120-130 °C/0.2-0.3 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: C6H4BrSSi(CH3)2C(CH3)3