3-chlorobutan-2-one

• ChemBase ID: 123355
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: C(=O)(C(Cl)C)C
• Canonical SMILES: CC(=O)C(Cl)C
• InChI: InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
• InChIKey: OIMRLHCSLQUXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobutan-2-one
• IUPAC Traditional name: 3-chloro-2-butanone
• Synonyms: 3-chlorobutan-2-one; 3-Chloro-2-oxobutane; Methyl alpha-chloroethyl ketone; 3-Chloro-2-butanone; Chloro-MEK; 3-氯-2-丁酮; 氯-MEK

Database IDs

• CAS Number: 4091-39-8
• EC Number: 223-834-9
• MDL Number: MFCD00000865
• Beilstein Number: 385637
• PubChem SID: 162217708; 24854385; 24846854; 24850218
• PubChem CID: 20026

CALCULATED PROPERTIES

• Polarizability: 10.041062 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.522
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2123879
• LogD (pH = 7.4): 1.2123879
• Log P: 1.2123879
• Molar Refractivity: 25.4419 cm^3

PROPERTIES

Physical Property

• Melting Point: <-60°C
• Boiling Point: 113-116°C; 114-117 °C(lit.)
• Flash Point: 28 °C; 28°C(82°F); 82.4 °F
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.421; n20/D 1.421(lit.)

Safety Information

• RTECS: EL7062000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-22-36/37/38
• Safety Statements: 16; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: ≥95% (GC); ≥96.0% (GC); 96%; 97%
• Grade: produced by Wacker; technical
• Linear Formula: CH3CHClCOCH3

DETAILS

Sigma Aldrich - 10904

Other Notes
prices for bulk quantities on request

Sigma Aldrich - 167606

Packaging
5, 100 g in glass bottle