4-fluorophenyl 4-fluorobenzoate

• ChemBase ID: 257897
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: C(=O)(Oc1ccc(F)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H8F2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H
• InChIKey: RQTHSDZCKHPFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorophenyl 4-fluorobenzoate
• IUPAC Traditional name: 4-fluorophenyl 4-fluorobenzoate
• Synonyms: 4-fluorophenyl 4-fluorobenzoate

Database IDs

• MDL Number: MFCD03657579
• PubChem SID: 164313807
• PubChem CID: 2338770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9200852
• LogD (pH = 7.4): 3.9200852
• Log P: 3.9200852
• Molar Refractivity: 58.2937 cm^3
• Polarizability: 21.865784 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.046

Product Information

• Purity: 95%