2,2,2-trichloroacetaldehyde

• ChemBase ID: 2376
• Molecular Formular: C2HCl3O
• Molecular Mass: 147.38774
• Monoisotopic Mass: 145.90929769
• SMILES: ClC(Cl)(Cl)C=O
• Canonical SMILES: O=CC(Cl)(Cl)Cl
• InChI: InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
• InChIKey: HFFLGKNGCAIQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroacetaldehyde
• IUPAC Traditional name: tri-chloro-acetaldehyde; chloral
• Synonyms: Tri-Chloro-Acetaldehyde; Chloral; 2,2,2-trichloroacetaldehyde; Trichloroacetaldehyde; Chloral; 三氯乙醛; 氯醛

Database IDs

• CAS Number: 75-87-6
• EC Number: 200-911-5
• MDL Number: MFCD00036214
• Beilstein Number: 506422
• PubChem SID: 160965827; 46506955; 24893083; 24853841
• PubChem CID: 6407
• Chemspider ID: 6167
• KEGG ID: C14866
• Unique Ingredient Identifier: FLI06WS32H
• Wikipedia Title: Chloral

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3704264
• LogD (pH = 7.4): 1.3704264
• Log P: 1.3704264
• Molar Refractivity: 27.2329 cm^3
• Polarizability: 10.378132 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.38
• LOG S: -1.67
• Solubility (Water): 3.15e+00 g/l

PROPERTIES

Physical Property

• Solubility: forms soluble hydrate in water; miscible in chloroform; miscible in diethyl ether; miscible in ethanol
• Melting Point: -57.5 °C
• Boiling Point: 94-98 °C; 97.8 °C
• Flash Point: 167 °F; 75 °C
• Density: 1.51 g/mL at 20 °C(lit.); 1.511 g/cm^3 @ 20 °C

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2075
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-23-36/37/38
• Safety Statements: 7/9-26-28-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2075 6.1/PG 2
• Drug Control: USDEA Schedule IV
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (GC); ≥97.0% (GC)
• Grade: anhydrous; purum
• Shelf Life: (limited shelf life)
• Linear Formula: Cl3CCHO

DETAILS

DrugBank - DB02650

Drug information: experimental

Sigma Aldrich - 23090

Caution
may contain precipitate
Other Notes
Sales restrictions may apply