2,2-dichloroacetyl chloride

• ChemBase ID: 89702
• Molecular Formular: C2HCl3O
• Molecular Mass: 147.38774
• Monoisotopic Mass: 145.90929769
• SMILES: O=C(C(Cl)Cl)Cl
• Canonical SMILES: ClC(=O)C(Cl)Cl
• InChI: InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H
• InChIKey: FBCCMZVIWNDFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroacetyl chloride
• IUPAC Traditional name: dichloroacetyl chloride
• Synonyms: 2,2-dichloroacetyl chloride; Dichloroacetyl chloride; DICHLOROACETYL CHLORIDE; Dichloroacetyl chloride 97%; 二氯乙酰氯

Database IDs

• CAS Number: 79-36-7
• EC Number: 201-199-9
• MDL Number: MFCD00000840
• Beilstein Number: 1209426
• Merck Index: 143053
• PubChem SID: 162076565; 24893840; 24861741
• PubChem CID: 6593

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.); 107-108°C; 107-108°C
• Flash Point: 66°C; None
• Density: 1.532; 1.532 g/mL at 25 °C(lit.); 1.533 g/mL at 20 °C
• Refractive Index: 1.461; 1.4620; n20/D 1.46(lit.); n20/D 1.462

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• RTECS: AO6650000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1765; UN1765
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 35-50
• Safety Statements: 9-26-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1765 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl2CHCOCl

DETAILS

MP Biomedicals - 05214737

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D55008

Packaging
5, 100, 500 g in glass bottle