2-fluoro-3-methoxybenzoyl chloride

• ChemBase ID: 100618
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: O=C(c1c(c(ccc1)OC)F)Cl
• Canonical SMILES: COc1cccc(c1F)C(=O)Cl
• InChI: InChI=1S/C8H6ClFO2/c1-12-6-4-2-3-5(7(6)10)8(9)11/h2-4H,1H3
• InChIKey: ZMPICCMPENQNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methoxybenzoyl chloride
• IUPAC Traditional name: 2-fluoro-3-methoxybenzoyl chloride
• Synonyms: 2-Fluoro-3-methoxybenzoyl chloride 97%

Database IDs

• CAS Number: 850563-45-0
• MDL Number: MFCD08277634
• PubChem SID: 162086884
• PubChem CID: 26986330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.149189
• LogD (pH = 7.4): 2.149189
• Log P: 2.149189
• Molar Refractivity: 43.8523 cm^3
• Polarizability: 16.399796 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C
• Boiling Point: 133°C/12mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive