3-fluoro-4-methoxybenzoyl chloride

• ChemBase ID: 13686
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1c(c(cc(c1)C(=O)Cl)F)OC
• Canonical SMILES: COc1ccc(cc1F)C(=O)Cl
• InChI: InChI=1S/C8H6ClFO2/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4H,1H3
• InChIKey: LOSBAHQDKBWMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxybenzoyl chloride
• IUPAC Traditional name: 3-fluoro-4-methoxybenzoyl chloride
• Synonyms: 3-Fluoro-4-methoxybenzoyl chloride; 3-Fluoro-4-methoxybenzoyl chloride; 4-(Chlorocarbonyl)-2-fluoroanisole; 3-氟-4-甲氧基苯甲酰氯

Database IDs

• CAS Number: 3907-15-1
• EC Number: None
• MDL Number: MFCD03428589
• PubChem SID: 160976993
• PubChem CID: 2779255

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: 16.3971 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: Corrosive/Store under inert gas/Moisture Sensitive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%