2-ethylhexyl 2-chloroacetate

• ChemBase ID: 112543
• Molecular Formular: C10H19ClO2
• Molecular Mass: 206.70966
• Monoisotopic Mass: 206.10735753
• SMILES: CCCCC(CC)COC(=O)CCl
• Canonical SMILES: CCCCC(COC(=O)CCl)CC
• InChI: InChI=1S/C10H19ClO2/c1-3-5-6-9(4-2)8-13-10(12)7-11/h9H,3-8H2,1-2H3
• InChIKey: QZBQQHUYQKGPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-chloroacetate
• IUPAC Traditional name: 2-ethylhexyl 2-chloroacetate
• Synonyms: 2-ETHYLHEXYL CHLOROACETATE

Database IDs

• CAS Number: 6345-58-4
• PubChem SID: 162097531
• PubChem CID: 219908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.48247
• LogD (pH = 7.4): 3.48247
• Log P: 3.48247
• Molar Refractivity: 54.3142 cm^3
• Polarizability: 21.750715 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224571

MP Biomedicals Rare Chemical collection