1,1,3-trichloropropan-2-one

• ChemBase ID: 139227
• Molecular Formular: C3H3Cl3O
• Molecular Mass: 161.41432
• Monoisotopic Mass: 159.92494776
• SMILES: C(C(=O)C(Cl)Cl)Cl
• Canonical SMILES: ClCC(=O)C(Cl)Cl
• InChI: InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
• InChIKey: ZWILTCXCTVMANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trichloropropan-2-one
• IUPAC Traditional name: 1,1,3-trichloroacetone
• Synonyms: TCA; 1,1,3-Trichloro-2-propanone; 1,1,3-Trichloroacetone; 三氯丙酮; 1,1,3-三氯丙酮

Database IDs

• CAS Number: 921-03-9
• MDL Number: MFCD00040500
• Beilstein Number: 1746647
• PubChem SID: 162233475; 24846827; 24889437
• PubChem CID: 13530

CALCULATED PROPERTIES

• Acid pKa: 13.761761
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.925152
• LogD (pH = 7.4): 1.9251517
• Log P: 1.925152
• Molar Refractivity: 30.9238 cm^3
• Polarizability: 12.131279 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-11 °C(lit.)
• Boiling Point: 88-90 °C/76 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.512 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.491

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 21-25-26-34-50/53-68; 25-26-34-50/53
• Safety Statements: 26-28-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314-H330-H341-H410; H301 + H311-H314-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3390 6.1/PG 1

Product Information

• Purity: ~80% (GC); ≥86.5% (GC)
• Grade: produced by Wacker; technical
• Linear Formula: (Cl)2CHCOCH2Cl

DETAILS

Sigma Aldrich - 10879

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle