methyl 2,3-difluoro-4-methylbenzoate

• ChemBase ID: 291771
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: COC(=O)c1c(F)c(F)c(C)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C9H8F2O2/c1-5-3-4-6(9(12)13-2)8(11)7(5)10/h3-4H,1-2H3
• InChIKey: YCFUSIDKEYANIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-difluoro-4-methylbenzoate
• IUPAC Traditional name: methyl 2,3-difluoro-4-methylbenzoate
• Synonyms: Methyl 2,3-difluoro-4-methylbenzoate

Database IDs

• CAS Number: 773874-06-9
• MDL Number: MFCD06203788
• PubChem SID: 180677302
• PubChem CID: 55255640

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: 16.013065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%