ethyl 2,6-difluoro-4-methylbenzoate

• ChemBase ID: 292271
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: CCOC(=O)c1c(F)cc(C)cc1F
• Canonical SMILES: CCOC(=O)c1c(F)cc(cc1F)C
• InChI: InChI=1S/C10H10F2O2/c1-3-14-10(13)9-7(11)4-6(2)5-8(9)12/h4-5H,3H2,1-2H3
• InChIKey: NYMDJGOYSVJFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-difluoro-4-methylbenzoate
• IUPAC Traditional name: ethyl 2,6-difluoro-4-methylbenzoate
• Synonyms: Ethyl 2,6-difluoro-4-methylbenzoate

Database IDs

• CAS Number: 1337606-88-8
• PubChem SID: 180677802
• PubChem CID: 70701086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.132356
• LogD (pH = 7.4): 3.132356
• Log P: 3.132356
• Molar Refractivity: 48.3059 cm^3
• Polarizability: 17.823696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%