3-(triethoxysilyl)propane-1-thiol

• ChemBase ID: 152152
• Molecular Formular: C9H22O3SSi
• Molecular Mass: 238.41968
• Monoisotopic Mass: 238.1058921
• SMILES: CCO[Si](CCCS)(OCC)OCC
• Canonical SMILES: SCCC[Si](OCC)(OCC)OCC
• InChI: InChI=1S/C9H22O3SSi/c1-4-10-14(11-5-2,12-6-3)9-7-8-13/h13H,4-9H2,1-3H3
• InChIKey: DCQBZYNUSLHVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(triethoxysilyl)propane-1-thiol
• IUPAC Traditional name: 3-(triethoxysilyl)propane-1-thiol
• Synonyms: 3-Triethoxysilyl-1-propanethiol; (3-Mercaptopropyl)triethoxysilane; Triethoxy(3-mercaptopropyl)silane; 3-(triethoxysilyl)propane-1-thiol; 3-(三乙氧基甲硅烷基)-1-丙硫醇; 3-巯丙基三乙氧基硅烷; (3-巯基丙基)三乙氧基硅烷

Database IDs

• CAS Number: 14814-09-6
• EC Number: 238-883-1
• MDL Number: MFCD00053924
• Beilstein Number: 2039575
• PubChem SID: 24882900; 162246297
• PubChem CID: 84658

CALCULATED PROPERTIES

• Acid pKa: 10.201291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0394921
• LogD (pH = 7.4): 2.0388796
• Log P: 2.0395
• Molar Refractivity: 58.0219 cm^3
• Polarizability: 25.390722 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210°C
• Flash Point: 190.4 °F; 88 °C; 88°C(190°F)
• Density: 0.98; 0.987 g/mL at 20 °C(lit.)
• Refractive Index: 1.4370
• Hydrophobicity(logP): 2.298

Safety Information

• Storage Warning: Air & Moisture Sensitive
• RTECS: TZ7760000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (GC); 94%; 95%
• Grade: technical
• Linear Formula: HS(CH2)3Si(OCH2CH3)3

DETAILS

Sigma Aldrich - 63797

Packaging
25, 100 mL in glass bottle