ethyl 4-chloro-2-fluorobenzoate

• ChemBase ID: 99766
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: O(C(=O)c1c(cc(cc1)Cl)F)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C9H8ClFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• InChIKey: MVPSCBLITKTKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-fluorobenzoate
• IUPAC Traditional name: ethyl 4-chloro-2-fluorobenzoate
• Synonyms: Ethyl 4-chloro-2-fluorobenzoate

Database IDs

• MDL Number: MFCD03095401
• PubChem SID: 162086015
• PubChem CID: 2782781

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: 18.24253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206°C

Safety Information

• Storage Warning: Flammable/Irritant