trimethylsilane(15N)carbonitrile

• ChemBase ID: 136275
• Molecular Formular: C4H9NSi
• Molecular Mass: 101.19252374
• Monoisotopic Mass: 101.05081556
• SMILES: C[Si](C)(C)[13C]#[15N]
• Canonical SMILES: [15N]#[13C][Si](C)(C)C
• InChI: InChI=1S/C4H9NSi/c1-6(2,3)4-5/h1-3H3/i4+1,5+1
• InChIKey: LEIMLDGFXIOXMT-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilane(^1^5N)carbonitrile
• IUPAC Traditional name: trimethylsilane(^1^5N)carbonitrile
• Synonyms: Trimethylsilyl cyanide-13C,15N; 氰化三甲基硅烷-13C15N; 三甲基硅氰-13C,15N

Database IDs

• CAS Number: 81797-53-7
• MDL Number: MFCD16621455
• PubChem SID: 162230546
• PubChem CID: 71309700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9191
• LogD (pH = 7.4): 1.9191
• Log P: 1.9191
• Molar Refractivity: 23.3029 cm^3
• Polarizability: 10.87245 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-11 °C(lit.)
• Boiling Point: 114-117 °C(lit.)
• Flash Point: 1 °C; 33.8 °F
• Density: 0.809 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 3384
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-26/27/28-29
• Safety Statements: 16-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300 +H310 + H330
• GHS Precautionary statements: P210-P260-P264-P280-P284-P301 + P310
• RID/ADR: UN 3384 6.1/PG 1
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 101.16 by atom % calculation
• Linear Formula: (CH3)3Si13C15N