5-fluoro-2-nitrophenyl 2-chlorobenzoate

• ChemBase ID: 95327
• Molecular Formular: C13H7ClFNO4
• Molecular Mass: 295.6503832
• Monoisotopic Mass: 295.00476361
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(=O)c1ccccc1Cl)[O-]
• Canonical SMILES: Fc1ccc(c(c1)OC(=O)c1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClFNO4/c14-10-4-2-1-3-9(10)13(17)20-12-7-8(15)5-6-11(12)16(18)19/h1-7H
• InChIKey: FWOIZBPDLQNFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenyl 2-chlorobenzoate
• IUPAC Traditional name: 5-fluoro-2-nitrophenyl 2-chlorobenzoate
• Synonyms: 5-fluoro-2-nitrophenyl 2-chlorobenzoate

Database IDs

• MDL Number: MFCD00275266
• PubChem SID: 162081977
• PubChem CID: 2779580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.321412
• LogD (pH = 7.4): 4.321412
• Log P: 4.321412
• Molar Refractivity: 70.2068 cm^3
• Polarizability: 26.0793 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true