ethyl 3-bromo-4-chloro-5-fluorobenzoate

• ChemBase ID: 290097
• Molecular Formular: C9H7BrClFO2
• Molecular Mass: 281.5060832
• Monoisotopic Mass: 279.93019736
• SMILES: CCOC(=O)c1cc(Br)c(Cl)c(F)c1
• Canonical SMILES: CCOC(=O)c1cc(F)c(c(c1)Br)Cl
• InChI: InChI=1S/C9H7BrClFO2/c1-2-14-9(13)5-3-6(10)8(11)7(12)4-5/h3-4H,2H2,1H3
• InChIKey: XQZWZWQSUQARKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4-chloro-5-fluorobenzoate
• IUPAC Traditional name: ethyl 3-bromo-4-chloro-5-fluorobenzoate
• Synonyms: Ethyl 3-bromo-4-chloro-5-fluorobenzoate

Database IDs

• CAS Number: 1160574-71-9
• MDL Number: MFCD11846090
• PubChem SID: 180675628
• PubChem CID: 50997980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.84903
• LogD (pH = 7.4): 3.84903
• Log P: 3.84903
• Molar Refractivity: 55.4759 cm^3
• Polarizability: 21.317097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%