1-chloropentan-3-one

• ChemBase ID: 145302
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: CCC(=O)CCCl
• Canonical SMILES: ClCCC(=O)CC
• InChI: InChI=1S/C5H9ClO/c1-2-5(7)3-4-6/h2-4H2,1H3
• InChIKey: APNSUHRNUVUCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropentan-3-one
• IUPAC Traditional name: 1-chloropentan-3-one
• Synonyms: 1-Chloro-3-pentanone; 1-氯-3-戊酮

Database IDs

• CAS Number: 32830-97-0
• EC Number: 251-247-8
• MDL Number: MFCD00000993
• Beilstein Number: 1699401
• PubChem SID: 162239509; 24855612; 24892847
• PubChem CID: 96526

CALCULATED PROPERTIES

• Acid pKa: 18.942177
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5811722
• LogD (pH = 7.4): 1.5811722
• Log P: 1.5811722
• Molar Refractivity: 30.2743 cm^3
• Polarizability: 11.862267 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C/20 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435; n20/D 1.435(lit.)

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 85%
• Grade: purum; technical grade
• Linear Formula: CH3CH2COCH2CH2Cl

DETAILS

Sigma Aldrich - C62506

Packaging
5, 25, 100 g in glass bottle