dichloro(2H6)propane

• ChemBase ID: 136432
• Molecular Formular: C3H6Cl2
• Molecular Mass: 112.98574
• Monoisotopic Mass: 111.98465555
• SMILES: CC(CCl)Cl
• Canonical SMILES: ClCC(Cl)C
• InChI: InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
• InChIKey: KNKRKFALVUDBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₆)propane
• IUPAC Traditional name: dichloro(^2H₆)propane
• Synonyms: Propylene dichloride-d6; 1,2-Dichloropropane-d6

Database IDs

• MDL Number: MFCD00142471
• PubChem SID: 162230702
• PubChem CID: 12423103

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9170797
• LogD (pH = 7.4): 1.9170797
• Log P: 1.9170797
• Molar Refractivity: 25.0744 cm^3
• Polarizability: 9.970862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -100 °C(lit.)
• Boiling Point: 95-96 °C(lit.)
• Density: 1.216 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1279
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22
• Safety Statements: 16-24
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H332
• GHS Precautionary statements: P210
• RID/ADR: UN 1279 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 118.90 by atom % calculation
• Empirical Formula (Hill Notation): C3D6Cl2

DETAILS

Sigma Aldrich - 699373

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.