methyl 2-fluoro-4-formylbenzoate

• ChemBase ID: 290318
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: O=C(OC)c1ccc(C=O)cc1F
• Canonical SMILES: COC(=O)c1ccc(cc1F)C=O
• InChI: InChI=1S/C9H7FO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-5H,1H3
• InChIKey: CFMGPKZYEUOERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-4-formylbenzoate
• IUPAC Traditional name: methyl 2-fluoro-4-formylbenzoate
• Synonyms: Methyl 2-fluoro-4-formylbenzoate

Database IDs

• CAS Number: 85070-58-2
• PubChem SID: 180675849
• PubChem CID: 54758760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8319271
• LogD (pH = 7.4): 1.8319271
• Log P: 1.8319271
• Molar Refractivity: 44.8837 cm^3
• Polarizability: 16.415878 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%