2-formyl-4-nitrophenyl 2-chloro-6-fluorobenzoate

• ChemBase ID: 95288
• Molecular Formular: C14H7ClFNO5
• Molecular Mass: 323.6604832
• Monoisotopic Mass: 322.99967823
• SMILES: [N+](=O)(c1cc(c(cc1)OC(=O)c1c(cccc1Cl)F)C=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OC(=O)c1c(F)cccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H7ClFNO5/c15-10-2-1-3-11(16)13(10)14(19)22-12-5-4-9(17(20)21)6-8(12)7-18/h1-7H
• InChIKey: ZGWWQPJNZPCJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-4-nitrophenyl 2-chloro-6-fluorobenzoate
• IUPAC Traditional name: 2-formyl-4-nitrophenyl 2-chloro-6-fluorobenzoate
• Synonyms: 2-formyl-4-nitrophenyl 2-chloro-6-fluorobenzoate

Database IDs

• MDL Number: MFCD00275482
• PubChem SID: 162081938
• PubChem CID: 2779509

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0339146
• LogD (pH = 7.4): 4.0339146
• Log P: 4.0339146
• Molar Refractivity: 76.7908 cm^3
• Polarizability: 28.042591 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true