methyl 2-(2-chloro-4-fluorophenyl)acetate

• ChemBase ID: 94974
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: O=C(Cc1c(cc(cc1)F)Cl)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C9H8ClFO2/c1-13-9(12)4-6-2-3-7(11)5-8(6)10/h2-3,5H,4H2,1H3
• InChIKey: DFTYYBRLWCAUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloro-4-fluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-chloro-4-fluorophenyl)acetate
• Synonyms: Methyl 2-chloro-4-fluorophenylacetate 98%

Database IDs

• CAS Number: 214262-88-1
• MDL Number: MFCD00800611
• PubChem SID: 162081626
• PubChem CID: 736123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5036347
• LogD (pH = 7.4): 2.5036347
• Log P: 2.5036347
• Molar Refractivity: 47.1559 cm^3
• Polarizability: 18.262543 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant