cyclohexyl 2-chloroacetate

• ChemBase ID: 82576
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: O(C1CCCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)OC1CCCCC1
• InChI: InChI=1S/C8H13ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: IBFHBLOKQVCABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 2-chloroacetate
• IUPAC Traditional name: cyclohexyl 2-chloroacetate
• Synonyms: 1-[(Chloroacetyl)oxy]cyclohexane; Cyclohexyl chloroacetate; cyclohexyl 2-chloroacetate

Database IDs

• CAS Number: 6975-91-3
• MDL Number: MFCD00084989
• PubChem SID: 162069695
• PubChem CID: 228008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2591627
• LogD (pH = 7.4): 2.2591627
• Log P: 2.2591627
• Molar Refractivity: 43.1802 cm^3
• Polarizability: 17.37429 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-105°C/15mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%