methyl 3-fluoro-4-formylbenzoate

• ChemBase ID: 289552
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: COC(=O)c1cc(F)c(C=O)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)C=O
• InChI: InChI=1S/C9H7FO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
• InChIKey: GJYBURAJRAHKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-formylbenzoate
• IUPAC Traditional name: methyl 3-fluoro-4-formylbenzoate
• Synonyms: Methyl 3-fluoro-4-formylbenzoate

Database IDs

• CAS Number: 74733-25-8
• MDL Number: MFCD16036860
• PubChem SID: 180675083
• PubChem CID: 18766342

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: 16.415993 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%