2-phenyl-2-[(trimethylsilyl)oxy]acetonitrile

• ChemBase ID: 148580
• Molecular Formular: C11H15NOSi
• Molecular Mass: 205.3284
• Monoisotopic Mass: 205.09229064
• SMILES: C[Si](C)(C)OC(C#N)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)O[Si](C)(C)C
• InChI: InChI=1S/C11H15NOSi/c1-14(2,3)13-11(9-12)10-7-5-4-6-8-10/h4-8,11H,1-3H3
• InChIKey: DTAFQWDNWAXRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[(trimethylsilyl)oxy]acetonitrile
• IUPAC Traditional name: 2-phenyl-2-[(trimethylsilyl)oxy]acetonitrile
• Synonyms: Phenyl-trimethylsilanyloxy-acetonitrile; α-(Trimethylsilyloxy)phenylacetonitrile; α-(三甲基硅氧基)苯乙腈

Database IDs

• CAS Number: 25438-37-3
• MDL Number: MFCD02295646
• PubChem SID: 24879300; 162242755
• PubChem CID: 605484

CALCULATED PROPERTIES

• Acid pKa: 15.53474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9209
• LogD (pH = 7.4): 2.9209
• Log P: 2.9209
• Molar Refractivity: 53.809 cm^3
• Polarizability: 22.99375 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/0.5 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.978 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 7/9-23-27-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiOCH(CN)C6H5

DETAILS

Sigma Aldrich - 553042

Packaging
1, 5 mL in glass bottle