oxolan-2-ylmethyl 2-chloroacetate

• ChemBase ID: 15211
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: C1CC(OC1)COC(=O)CCl
• Canonical SMILES: ClCC(=O)OCC1CCCO1
• InChI: InChI=1S/C7H11ClO3/c8-4-7(9)11-5-6-2-1-3-10-6/h6H,1-5H2
• InChIKey: KAHFVSLNJYZJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl 2-chloroacetate
• IUPAC Traditional name: oxolan-2-ylmethyl 2-chloroacetate
• Synonyms: Chloro-acetic acid tetrahydro-furan-2-yl-methyl ester

Database IDs

• MDL Number: MFCD01617661
• PubChem SID: 160978518
• PubChem CID: 250459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8784812
• LogD (pH = 7.4): 0.8784812
• Log P: 0.8784812
• Molar Refractivity: 40.4207 cm^3
• Polarizability: 16.304443 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false