(2-13C)acetyl chloride

• ChemBase ID: 139345
• Molecular Formular: C2H3ClO
• Molecular Mass: 79.49027484
• Monoisotopic Mass: 78.99059723
• SMILES: [13CH3]C(=O)Cl
• Canonical SMILES: [13CH3]C(=O)Cl
• InChI: InChI=1S/C2H3ClO/c1-2(3)4/h1H3/i1+1
• InChIKey: WETWJCDKMRHUPV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)acetyl chloride
• IUPAC Traditional name: (2-^1^3C)acetyl chloride
• Synonyms: Acetyl -2-13C chloride; Acetyl chloride-1-13C,d3; 乙酰氯-2-13C; 乙酰氯-1-13C,d3

Database IDs

• CAS Number: 14770-40-2; 1215599-00-0
• MDL Number: MFCD00000722; MFCD00190255
• PubChem SID: 24857638; 162233593
• PubChem CID: 12214086

CALCULATED PROPERTIES

• Acid pKa: 19.32698
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.30998394
• LogD (pH = 7.4): 0.30998394
• Log P: 0.30998394
• Molar Refractivity: 16.5022 cm^3
• Polarizability: 6.4507504 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112 °C(lit.)
• Boiling Point: 52 °C(lit.)
• Flash Point: 39.2 °F; 4 °C; 41 °F; 5 °C
• Density: 1.118 g/mL at 25 °C; 1.160 g/mL at 25 °C
• Refractive Index: n20/D 1.389(lit.)
• Mass Shift: M+1; M+4

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1717
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-34
• Safety Statements: 9-16-26-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1717 3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 79.49 by atom % calculation; mol wt 82.47 by atom % calculation
• Linear Formula: 13CH3COCl; CD313COCl

DETAILS

Sigma Aldrich - 293148

Packaging
250 mg in ampule
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 - 607517

Packaging
500 mg in ampule
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.