(13C)carbonyl dichloride

• ChemBase ID: 134899
• Molecular Formular: CCl2O
• Molecular Mass: 99.90875484
• Monoisotopic Mass: 98.93597482
• SMILES: [13C](=O)(Cl)Cl
• Canonical SMILES: Cl[13C](=O)Cl
• InChI: InChI=1S/CCl2O/c2-1(3)4/i1+1
• InChIKey: YGYAWVDWMABLBF-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)carbonyl dichloride
• IUPAC Traditional name: (^1^3C)carbonyl dichloride
• Synonyms: Phosgene-13C; Phosgene-13C solution; 光气-13C; 光气-13C 溶液

Database IDs

• CAS Number: 53120-07-3
• MDL Number: MFCD00084048
• PubChem SID: 162229175; 24881935
• PubChem CID: 12219768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3167107
• LogD (pH = 7.4): 1.3167107
• Log P: 1.3167107
• Molar Refractivity: 17.2152 cm^3
• Polarizability: 6.6854787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -11 °C; 12.2 °F; 39.2 °F; 4 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 3384
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26-34; 45-46-11-26-34-48/23/24/25-65; 63-11-26-36/38-48/20-65
• Safety Statements: 16-26-28-36/37-45-62; 53-26-28-36/37/39-45-62; 9-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H314-H331-H336-H361d-H373; H225-H304-H314-H331-H340-H350-H372; H314-H330
• GHS Precautionary statements: P201-P210-P261-P280-P301 + P310-P305 + P351 + P338; P210-P261-P280-P301 + P310-P305 + P351 + P338-P310; P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3384 6.1/PG 1

Product Information

• Concentration: ~1 M in benzene; 1.0 M in toluene; 20% in toluene
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 99.90 by atom % calculation; mol wt 99.91 by atom % calculation
• Linear Formula: 13COCl2

DETAILS

Sigma Aldrich - 606251

Packaging
5 mL in glass bottle
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.

Sigma Aldrich - 603406

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.

Sigma Aldrich - 589454

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.

Sigma Aldrich - 662143

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.