1,2-dichloro(1,2-13C2)ethane

• ChemBase ID: 135865
• Molecular Formular: C2H4Cl2
• Molecular Mass: 100.94446968
• Monoisotopic Mass: 99.97571516
• SMILES: [13CH2]([13CH2]Cl)Cl
• Canonical SMILES: Cl[13CH2][13CH2]Cl
• InChI: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2/i1+1,2+1
• InChIKey: WSLDOOZREJYCGB-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro(1,2-^1^3C₂)ethane
• IUPAC Traditional name: 1,2-dichloro(1,2-^1^3C₂)ethane
• Synonyms: Ethylene dichloride-13C2; 1,2-Dichloroethane-13C2; 乙撑二氯-13C2; 1,2-二氯乙烷-13C2

Database IDs

• CAS Number: 198474-86-1
• MDL Number: MFCD00142469
• PubChem SID: 162230136
• PubChem CID: 71309452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5005046
• LogD (pH = 7.4): 1.5005046
• Log P: 1.5005046
• Molar Refractivity: 20.6556 cm^3
• Polarizability: 8.169801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35 °C
• Boiling Point: 83 °C
• Flash Point: 16 °C; 60.8 °F
• Density: 1.281 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• UN Number: 1184
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335-H350
• GHS Precautionary statements: P201-P210-P261-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 1184 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 100.92 by atom % calculation
• Linear Formula: Cl13CH213CH2Cl

DETAILS

Sigma Aldrich - 714321

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.