3-chloropentane-2,4-dione

• ChemBase ID: 89263
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: O=C(C(C(=O)C)Cl)C
• Canonical SMILES: ClC(C(=O)C)C(=O)C
• InChI: InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
• InChIKey: VLRGXXKFHVJQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropentane-2,4-dione
• IUPAC Traditional name: 3-chloropentane-2,4-dione
• Synonyms: 3-Chloroacetylacetone; 3-Chloropentane-2,4-dione; 3-Chloro-2,4-pentanedione; 3-Cl-ACAC; 3-氯乙酰丙酮; 3-氯-2,4-戊二酮

Database IDs

• CAS Number: 1694-29-7
• EC Number: 216-902-4
• MDL Number: MFCD00009651
• Beilstein Number: 605870
• PubChem SID: 162076145; 24853616; 24855606; 24846820
• PubChem CID: 74328

CALCULATED PROPERTIES

• Acid pKa: 6.664788
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93884945
• LogD (pH = 7.4): 0.16107799
• Log P: 0.96756715
• Molar Refractivity: 30.4792 cm^3
• Polarizability: 12.017281 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49-52 °C/18 mmHg(lit.); 49-52°C
• Flash Point: 132.8 °F; 56 °C; 56°C
• Density: 1.129; 1.1921 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.483; n20/D 1.483(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); ≥97.0% (GC); 97%
• Grade: produced by Wacker; technical
• Linear Formula: CH3COCHClCOCH3

DETAILS

Sigma Aldrich - 227153

Packaging
1 kg in glass bottle
5, 100 g in glass bottle

Sigma Aldrich - 10872

Other Notes
prices for bulk quantities on request