4-ethoxyphenyl 2-chloroacetate

• ChemBase ID: 250385
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(Oc1ccc(cc1)OCC)CCl
• Canonical SMILES: CCOc1ccc(cc1)OC(=O)CCl
• InChI: InChI=1S/C10H11ClO3/c1-2-13-8-3-5-9(6-4-8)14-10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: QTPPIUMBDOFCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxyphenyl 2-chloroacetate
• IUPAC Traditional name: 4-ethoxyphenyl 2-chloroacetate
• Synonyms: 4-ethoxyphenyl chloroacetate

Database IDs

• CAS Number: 119929-85-0
• MDL Number: MFCD07346318
• PubChem SID: 164306295
• PubChem CID: 7131022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3169873
• LogD (pH = 7.4): 2.3169873
• Log P: 2.3169873
• Molar Refractivity: 53.1554 cm^3
• Polarizability: 20.981062 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 65°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%