1,2-dichloro(1,2,3-13C3)propane

• ChemBase ID: 135507
• Molecular Formular: C3H6Cl2
• Molecular Mass: 115.96370451
• Monoisotopic Mass: 114.99472007
• SMILES: [13CH3][13CH]([13CH2]Cl)Cl
• Canonical SMILES: Cl[13CH2][13CH](Cl)[13CH3]
• InChI: InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/i1+1,2+1,3+1
• InChIKey: KNKRKFALVUDBJE-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1,2-dichloro(1,2,3-^1^3C₃)propane
• Synonyms: 1,2-Dichloropropane-13C3; 1,2-二氯丙烷-13C3

Database IDs

• CAS Number: 1196157-66-0
• MDL Number: MFCD15144816
• PubChem SID: 162229781
• PubChem CID: 71309283

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: 9.977678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96 °C
• Flash Point: 15 °C; 59 °F
• Density: 1.186 g/mL at 25 °C
• Mass Shift: M+3

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: 99 atom % 13C
• Mol. Weight: mol wt 115.93 by atom % calculation
• Linear Formula: 13CH313CHCl13CH2Cl

DETAILS

Sigma Aldrich - 711446

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.