5-chloropentan-2-one

• ChemBase ID: 74477
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: O=C(CCCCl)C
• Canonical SMILES: ClCCCC(=O)C
• InChI: InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3
• InChIKey: XVRIEWDDMODMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropentan-2-one
• IUPAC Traditional name: 5-chloropentan-2-one
• Synonyms: 1-Chloro-4-oxopentane; 3-Chloroprop-1-yl methyl ketone; 5-Chloropentan-2-one; ACETYLPROPYL CHLORIDE; Methyl 3-chloropropyl ketone; 5-Chloro-2-pentanone; 5-Chloro-2-pentanone; 3-乙酰-1-氯丙烷; 5-氯-2-戊酮

Database IDs

• CAS Number: 5891-21-4
• EC Number: 227-565-8
• MDL Number: MFCD00001008
• Beilstein Number: 1098490
• PubChem SID: 24855616; 162039396; 24892849
• PubChem CID: 79993

CALCULATED PROPERTIES

• Acid pKa: 19.385183
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1692976
• LogD (pH = 7.4): 1.1692976
• Log P: 1.1692976
• Molar Refractivity: 30.4024 cm^3
• Polarizability: 11.862144 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C/12mm; 63-64°C/12mm; 71-72 °C/20 mmHg(lit.)
• Flash Point: 152.6 °F; 35°C; 35°C(95°F); 67 °C
• Density: 1.053; 1.057; 1.057 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• RTECS: SA8143500
• European Hazard Symbols: X
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 85%; 94%; 95+%; 97%
• Grade: technical; technical grade
• Impurities: 1-2% water
• Linear Formula: Cl(CH2)3COCH3

DETAILS

MP Biomedicals - 05212405

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C62603

Packaging
25, 100 g in glass bottle