ethyl 3-chloro-4-fluorobenzoate

• ChemBase ID: 98714
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: O=C(c1cc(c(cc1)F)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
• InChIKey: NYURFOITSAPYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-4-fluorobenzoate
• IUPAC Traditional name: ethyl 3-chloro-4-fluorobenzoate
• Synonyms: Ethyl 3-chloro-4-fluorobenzoate

Database IDs

• CAS Number: 137521-81-4
• MDL Number: MFCD06204341
• PubChem SID: 162085095
• PubChem CID: 17733353

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: 18.259161 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Harmful/Irritant