2,2-dichloro(1,2-13C2)acetyl chloride

• ChemBase ID: 136298
• Molecular Formular: C2HCl3O
• Molecular Mass: 149.37304968
• Monoisotopic Mass: 147.91600737
• SMILES: [13CH]([13C](=O)Cl)(Cl)Cl
• Canonical SMILES: Cl[13C](=O)[13CH](Cl)Cl
• InChI: InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H/i1+1,2+1
• InChIKey: FBCCMZVIWNDFMO-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro(1,2-^1^3C₂)acetyl chloride
• IUPAC Traditional name: 2,2-dichloro(1,2-^1^3C₂)acetyl chloride
• Synonyms: Dichloroacetyl chloride-13C2; 二氯乙酰氯-13C2

Database IDs

• CAS Number: 1228182-39-5
• MDL Number: MFCD16621506
• PubChem SID: 162230568
• PubChem CID: 71309714

CALCULATED PROPERTIES

• Acid pKa: 14.721033
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5915122
• LogD (pH = 7.4): 1.5915122
• Log P: 1.5915122
• Molar Refractivity: 26.478 cm^3
• Polarizability: 10.391721 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-108 °C(lit.)
• Density: 1.552 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 35-50
• Safety Statements: 9-26-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H400
• GHS Precautionary statements: P273-P280-P312

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 149.35 by atom % calculation
• Linear Formula: Cl213CH13COCl

DETAILS

Sigma Aldrich - 724971

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.