ethyl 3-chloro-2-fluorobenzoate

• ChemBase ID: 292043
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: CCOC(=O)c1c(F)c(Cl)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h3-5H,2H2,1H3
• InChIKey: MCNAALBXEILIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2-fluorobenzoate
• IUPAC Traditional name: ethyl 3-chloro-2-fluorobenzoate
• Synonyms: Ethyl 3-chloro-2-fluorobenzoate

Database IDs

• CAS Number: 773135-55-0
• MDL Number: MFCD06204525
• PubChem SID: 180677574
• PubChem CID: 24820418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0802774
• LogD (pH = 7.4): 3.0802774
• Log P: 3.0802774
• Molar Refractivity: 47.8531 cm^3
• Polarizability: 18.260847 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%