(2H3)acetyl chloride

• ChemBase ID: 146540
• Molecular Formular: C2H3ClO
• Molecular Mass: 78.49762
• Monoisotopic Mass: 77.9872424
• SMILES: CC(=O)Cl
• Canonical SMILES: CC(=O)Cl
• InChI: InChI=1S/C2H3ClO/c1-2(3)4/h1H3
• InChIKey: WETWJCDKMRHUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)acetyl chloride
• IUPAC Traditional name: (^2H₃)acetyl chloride
• Synonyms: Acetyl chloride-d3; 乙酰氯-d3

Database IDs

• CAS Number: 19259-90-6
• EC Number: 242-925-4
• MDL Number: MFCD00000721
• PubChem SID: 24850519; 162240734
• PubChem CID: 2723967

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: 6.4492254 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: 41 °F; 5 °C
• Auto Ignition Point: 1353 °F
• Density: 1.146 g/mL at 25 °C
• Refractive Index: n20/D 1.3865(lit.)
• Vapor Pressure: 4.97 psi ( 20 °C)
• Vapor Density: 2.7 (vs air)
• Mass Shift: M+3

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
• Explode Limits: 19 %
• 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: 99 atom % D
• Mol. Weight: mol wt 81.49 by atom % calculation
• Linear Formula: CD3COCl

DETAILS

Sigma Aldrich - 175668

Packaging
5, 10 g in ampule
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