2-chlorocyclopentan-1-one

• ChemBase ID: 70483
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: C1(=O)C(CCC1)Cl
• Canonical SMILES: O=C1CCCC1Cl
• InChI: InChI=1S/C5H7ClO/c6-4-2-1-3-5(4)7/h4H,1-3H2
• InChIKey: AXDZFGRFZOQVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclopentan-1-one
• IUPAC Traditional name: cyclopentanone, 2-chloro-
• Synonyms: 2-Chlorocyclopentanone; 2-Chlorocyclopentanone; 2-Chlorocyclopentan-1-one; 2-氯环戊酮

Database IDs

• CAS Number: 694-28-0
• EC Number: 211-769-9
• MDL Number: MFCD00001410
• Beilstein Number: 1098899
• PubChem SID: 162036199; 24854504; 24892599
• PubChem CID: 12751

CALCULATED PROPERTIES

• Acid pKa: 17.744497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5271516
• LogD (pH = 7.4): 1.5271516
• Log P: 1.5271516
• Molar Refractivity: 28.1896 cm^3
• Polarizability: 11.157101 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74 °C/12 mmHg(lit.); 72-74°C/12mm; 72-74°C/12mm
• Flash Point: 170.6 °F; 77 °C; 77°C; 77°C(171°F)
• Density: 1.185; 1.185 g/mL at 25 °C(lit.)
• Refractive Index: 1.4745; n20/D 1.474(lit.); n20/D 1.476

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Lachrymatory/Keep Cold
• RTECS: GY4900000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 98%, stab. with potassium carbonate
• Grade: technical
• Contains: calcium carbonate as stabilizer; hydroquinone as stabilizer
• Linear Formula: ClC5H7(=O)

DETAILS

Sigma Aldrich - C32801

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 24195

Caution
may discolor on storage