decyl 2-chloroacetate

• ChemBase ID: 251288
• Molecular Formular: C12H23ClO2
• Molecular Mass: 234.76282
• Monoisotopic Mass: 234.13865766
• SMILES: C(=O)(OCCCCCCCCCC)CCl
• Canonical SMILES: CCCCCCCCCCOC(=O)CCl
• InChI: InChI=1S/C12H23ClO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3
• InChIKey: WLAYVQKPZABXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl 2-chloroacetate
• IUPAC Traditional name: decyl 2-chloroacetate
• Synonyms: decyl 2-chloroacetate

Database IDs

• MDL Number: MFCD00085760
• PubChem SID: 164307198
• PubChem CID: 229381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4512033
• LogD (pH = 7.4): 4.4512033
• Log P: 4.4512033
• Molar Refractivity: 63.6456 cm^3
• Polarizability: 25.422606 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 36°C
• Hydrophobicity(logP): 5.056

Product Information

• Purity: 95%