chloromethyl 2-cyclohexylacetate

• ChemBase ID: 797701
• Molecular Formular: C9H15ClO2
• Molecular Mass: 190.6672
• Monoisotopic Mass: 190.0760574
• SMILES: C(C(=O)OCCl)C1CCCCC1
• Canonical SMILES: ClCOC(=O)CC1CCCCC1
• InChI: InChI=1S/C9H15ClO2/c10-7-12-9(11)6-8-4-2-1-3-5-8/h8H,1-7H2
• InChIKey: AKJJZVNFZRSROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl 2-cyclohexylacetate
• IUPAC Traditional name: chloromethyl 2-cyclohexylacetate
• Synonyms: Cyclohexyl-acetic acid chloromethyl ester

Database IDs

• CAS Number: 84674-27-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.838409
• LogD (pH = 7.4): 2.838409
• Log P: 2.838409
• Molar Refractivity: 47.8295 cm^3
• Polarizability: 19.20808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%