methyl 2,6-difluoro-4-methylbenzoate

• ChemBase ID: 292270
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: COC(=O)c1c(F)cc(C)cc1F
• Canonical SMILES: COC(=O)c1c(F)cc(cc1F)C
• InChI: InChI=1S/C9H8F2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,1-2H3
• InChIKey: UEZGFCDNTINKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-difluoro-4-methylbenzoate
• IUPAC Traditional name: methyl 2,6-difluoro-4-methylbenzoate
• Synonyms: Methyl 2,6-difluoro-4-methylbenzoate

Database IDs

• CAS Number: 79538-30-0
• PubChem SID: 180677801
• PubChem CID: 22967483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.775548
• LogD (pH = 7.4): 2.775548
• Log P: 2.775548
• Molar Refractivity: 43.5573 cm^3
• Polarizability: 16.01503 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%