trichloroethane(15N)nitrile

• ChemBase ID: 136470
• Molecular Formular: C2Cl3N
• Molecular Mass: 145.3805089
• Monoisotopic Mass: 143.90666694
• SMILES: C(#[15N])C(Cl)(Cl)Cl
• Canonical SMILES: [15N]#CC(Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl3N/c3-2(4,5)1-6/i6+1
• InChIKey: DRUIESSIVFYOMK-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroethane(^1^5N)nitrile
• IUPAC Traditional name: trichloroethane(^1^5N)nitrile
• Synonyms: Trichloroacetonitrile-15N

Database IDs

• CAS Number: 97426-84-1
• MDL Number: MFCD19105623
• PubChem SID: 162230740
• PubChem CID: 71309840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5869915
• LogD (pH = 7.4): 1.5869915
• Log P: 1.5869915
• Molar Refractivity: 27.1376 cm^3
• Polarizability: 10.134492 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C(lit.)
• Flash Point: 195 °C; 383 °F
• Density: 1.450 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-51/53
• Safety Statements: 45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 15N
• Mol. Weight: mol wt 145.37 by atom % calculation
• Linear Formula: Cl3CC15N

DETAILS

Sigma Aldrich - 723428

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.