10-chloro-9-oxodecanoyl chloride

• ChemBase ID: 129422
• Molecular Formular: C10H16Cl2O2
• Molecular Mass: 239.13884
• Monoisotopic Mass: 238.05273511
• SMILES: ClC(=O)CCCCCCCC(=O)CCl
• Canonical SMILES: ClCC(=O)CCCCCCCC(=O)Cl
• InChI: InChI=1S/C10H16Cl2O2/c11-8-9(13)6-4-2-1-3-5-7-10(12)14/h1-8H2
• InChIKey: ZWKPLZXTHPYAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-9-oxodecanoyl chloride
• IUPAC Traditional name: sebacoyl chloride
• Synonyms: Sebacoyl dichloride; Sebacoyl chloride

Database IDs

• CAS Number: 111-19-3
• PubChem SID: 162223716
• PubChem CID: 57055062
• Wikipedia Title: Sebacoyl_chloride

CALCULATED PROPERTIES

• Acid pKa: 16.973974
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2246594
• LogD (pH = 7.4): 3.2246594
• Log P: 3.2246594
• Molar Refractivity: 58.7048 cm^3
• Polarizability: 23.053333 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2.5 °C
• Boiling Point: 220 °C
• Density: 1.12 g cm^-3

Safety Information

• NFPA704:
  

  0

  3

  2

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