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

• ChemBase ID: 135163
• Molecular Formular: C2H2Cl2O
• Molecular Mass: 114.92798968
• Monoisotopic Mass: 113.95497972
• SMILES: [13CH2]([13C](=O)Cl)Cl
• Canonical SMILES: Cl[13CH2][13C](=O)Cl
• InChI: InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2/i1+1,2+1
• InChIKey: VGCXGMAHQTYDJK-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286367-76-8
• MDL Number: MFCD00083923
• PubChem SID: 162229438
• PubChem CID: 71309120

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: 1.443 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 1752
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 14-23/24/25-29-35-48/23-50
• Safety Statements: 7/8-9-26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H372-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1752 6.1/PG 1
• Supplemental Hazard Statements: Contact with water liberates toxic gas., Reacts violently with water.

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 114.91 by atom % calculation
• Linear Formula: Cl13CH213COCl

DETAILS

Sigma Aldrich - 604089

Packaging
250 mg in ampule
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