2-chloro(1,2-13C2)ethane(15N)nitrile

• ChemBase ID: 135520
• Molecular Formular: C2H2ClN
• Molecular Mass: 78.47569857
• Monoisotopic Mass: 77.99132132
• SMILES: [13CH2]([13C]#[15N])Cl
• Canonical SMILES: Cl[13CH2][13C]#[15N]
• InChI: InChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1+1,2+1,4+1
• InChIKey: RENMDAKOXSCIGH-STGVANJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(1,2-^1^3C₂)ethane(^1^5N)nitrile
• IUPAC Traditional name: 2-chloro(1,2-^1^3C₂)ethane(^1^5N)nitrile
• Synonyms: Chloroacetonitrile-13C2, 15N; 氯乙腈-13C2,15N

Database IDs

• CAS Number: 850261-36-8
• MDL Number: MFCD09842727
• PubChem SID: 162229794
• PubChem CID: 11297929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37194696
• LogD (pH = 7.4): 0.37194696
• Log P: 0.37194696
• Molar Refractivity: 16.3762 cm^3
• Polarizability: 6.175021 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 129.2 °F; 54 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2668
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• 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 2668 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 78.44 by atom % calculation
• Linear Formula: Cl13CH213C15N

DETAILS

Sigma Aldrich - 678872

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.