ditrichloro(13C)methyl (13C)carbonate

• ChemBase ID: 135842
• Molecular Formular: C3Cl6O3
• Molecular Mass: 299.72626451
• Monoisotopic Mass: 296.80792445
• SMILES: [13C](=O)(O[13C](Cl)(Cl)Cl)O[13C](Cl)(Cl)Cl
• Canonical SMILES: O=[13C](O[13C](Cl)(Cl)Cl)O[13C](Cl)(Cl)Cl
• InChI: InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9/i1+1,2+1,3+1
• InChIKey: UCPYLLCMEDAXFR-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ditrichloro(^1^3C)methyl (^1^3C)carbonate
• IUPAC Traditional name: ditrichloro(^1^3C)methyl (^1^3C)carbonate
• Synonyms: Triphosgene-13C3; 三光气-13C3

Database IDs

• CAS Number: 1173019-90-3
• MDL Number: MFCD08702972
• PubChem SID: 162230113
• PubChem CID: 71309435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4449406
• LogD (pH = 7.4): 5.4449406
• Log P: 5.4449406
• Molar Refractivity: 12.2506 cm^3
• Polarizability: 19.750893 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)
• Boiling Point: 203-206 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26-34
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 299.70 by atom % calculation
• Linear Formula: Cl313CO13COO13CCl3

DETAILS

Sigma Aldrich - 655953

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.