3-ethoxy-2,4-difluorobenzoyl chloride

• ChemBase ID: 296908
• Molecular Formular: C9H7ClF2O2
• Molecular Mass: 220.6004864
• Monoisotopic Mass: 220.01026358
• SMILES: CCOc1c(ccc(c1F)C(=O)Cl)F
• Canonical SMILES: CCOc1c(F)ccc(c1F)C(=O)Cl
• InChI: InChI=1S/C9H7ClF2O2/c1-2-14-8-6(11)4-3-5(7(8)12)9(10)13/h3-4H,2H2,1H3
• InChIKey: WMLHUPZOTFCPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,4-difluorobenzoyl chloride
• IUPAC Traditional name: 3-ethoxy-2,4-difluorobenzoyl chloride
• Synonyms: 3-Ethoxy-2,4-difluorobenzoyl chloride; 3-乙氧基-2,4-二氟苯甲酰氯

Database IDs

• CAS Number: 1017779-90-6
• MDL Number: MFCD09258724
• PubChem SID: 180682439
• PubChem CID: 46737641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.648699
• LogD (pH = 7.4): 2.648699
• Log P: 2.648699
• Molar Refractivity: 48.8173 cm^3
• Polarizability: 18.043737 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 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%