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

• ChemBase ID: 136113
• Molecular Formular: C3H2Cl6
• Molecular Mass: 253.74394451
• Monoisotopic Mass: 250.83883066
• SMILES: [13CH2]([13C](Cl)(Cl)Cl)[13C](Cl)(Cl)Cl
• Canonical SMILES: Cl[13C]([13CH2][13C](Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2/i1+1,2+1,3+1
• InChIKey: BBEAZDGZMVABIC-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexachloro(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1,1,1,3,3,3-hexachloro(1,2,3-^1^3C₃)propane
• Synonyms: 1,1,1,3,3,3-Hexachloropropane-13C3; 1,1,1,3,3,3-六氯丙烷-13C3

Database IDs

• CAS Number: 1173023-67-0
• MDL Number: MFCD08702827
• PubChem SID: 162230384
• PubChem CID: 71309602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4205449
• LogD (pH = 7.4): 3.4205449
• Log P: 3.4205449
• Molar Refractivity: 46.3298 cm^3
• Polarizability: 17.851593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-36/37/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 253.71 by atom % calculation
• Linear Formula: Cl313C13CH213CCl3

DETAILS

Sigma Aldrich - 603767

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.