ethyl 4-(difluoromethoxy)benzoate

• ChemBase ID: 44729
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: C(=O)(c1ccc(OC(F)F)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C10H10F2O3/c1-2-14-9(13)7-3-5-8(6-4-7)15-10(11)12/h3-6,10H,2H2,1H3
• InChIKey: DDRAFABMUFWMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(difluoromethoxy)benzoate
• IUPAC Traditional name: ethyl 4-(difluoromethoxy)benzoate
• Synonyms: Ethyl 4-(difluoromethoxy)benzenecarboxylate

Database IDs

• CAS Number: 773134-78-4
• MDL Number: MFCD06204380
• PubChem SID: 162049492
• PubChem CID: 40148102

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1026177
• LogD (pH = 7.4): 3.1026177
• Log P: 3.1026177
• Molar Refractivity: 49.304 cm^3
• Polarizability: 18.705803 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%