2,2,5,5-tetrakis(chloromethyl)cyclopentan-1-one

• ChemBase ID: 149810
• Molecular Formular: C9H12Cl4O
• Molecular Mass: 278.00298
• Monoisotopic Mass: 275.96422572
• SMILES: C1CC(C(=O)C1(CCl)CCl)(CCl)CCl
• Canonical SMILES: ClCC1(CCl)CCC(C1=O)(CCl)CCl
• InChI: InChI=1S/C9H12Cl4O/c10-3-8(4-11)1-2-9(5-12,6-13)7(8)14/h1-6H2
• InChIKey: OPNWCHGGNNYGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetrakis(chloromethyl)cyclopentan-1-one
• IUPAC Traditional name: 2,2,5,5-tetrakis(chloromethyl)cyclopentan-1-one
• Synonyms: 2,2,5,5-Tetrakis(chloromethyl)cyclopentanone; 2,2,5,5-四(氯甲基)环戊酮

Database IDs

• CAS Number: 67059-01-2
• MDL Number: MFCD01861913
• PubChem SID: 24878128; 162243972
• PubChem CID: 338149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5369096
• LogD (pH = 7.4): 3.5369096
• Log P: 3.5369096
• Molar Refractivity: 61.1002 cm^3
• Polarizability: 24.16142 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-74.5 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (ClCH2)4C5H4O

DETAILS

Sigma Aldrich - 536032

Packaging
5 g in glass bottle