2-chloro(1-13C)acetyl chloride

• ChemBase ID: 137421
• Molecular Formular: C2H2Cl2O
• Molecular Mass: 113.93533484
• Monoisotopic Mass: 112.95162488
• SMILES: C([13C](=O)Cl)Cl
• Canonical SMILES: ClC[13C](=O)Cl
• InChI: InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2/i2+1
• InChIKey: VGCXGMAHQTYDJK-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(1-^1^3C)acetyl chloride
• IUPAC Traditional name: 2-chloro(1-^1^3C)acetyl chloride
• Synonyms: Chloroacetyl chloride-1-13C; 氯乙酰氯-1-13C

Database IDs

• CAS Number: 159301-42-5
• MDL Number: MFCD00083921
• PubChem SID: 24872171; 162231684
• PubChem CID: 12196089

CALCULATED PROPERTIES

• Acid pKa: 16.745235
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84732777
• LogD (pH = 7.4): 0.84732777
• Log P: 0.84732777
• Molar Refractivity: 21.2554 cm^3
• Polarizability: 8.409953 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22 °C(lit.)
• Boiling Point: 105-106 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.430 g/mL at 25 °C
• Refractive Index: n20/D 1.453(lit.)
• Mass Shift: M+1

Safety Information

• UN Number: 1752
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H370-H400
• GHS Precautionary statements: P260-P273-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1752 6.1/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.93 by atom % calculation
• Linear Formula: ClCH213COCl