methyl 2-fluoro-5-formylbenzoate

• ChemBase ID: 54876
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: c1(C(=O)OC)c(ccc(c1)C=O)F
• Canonical SMILES: COC(=O)c1cc(C=O)ccc1F
• InChI: InChI=1S/C9H7FO3/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-5H,1H3
• InChIKey: PMWMARHAHYBCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-5-formylbenzoate
• IUPAC Traditional name: methyl 2-fluoro-5-formylbenzoate
• Synonyms: Methyl 2-fluoro-5-formylbenzoate

Database IDs

• CAS Number: 165803-94-1
• MDL Number: MFCD18904319
• PubChem SID: 162059639
• PubChem CID: 24971957

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: 16.414774 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%