methyl 6-(bromomethyl)-2,3-difluorobenzoate

• ChemBase ID: 800663
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: c1(C(=O)OC)c(c(ccc1CBr)F)F
• Canonical SMILES: COC(=O)c1c(CBr)ccc(c1F)F
• InChI: InChI=1S/C9H7BrF2O2/c1-14-9(13)7-5(4-10)2-3-6(11)8(7)12/h2-3H,4H2,1H3
• InChIKey: FRFGXYCSHUUAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(bromomethyl)-2,3-difluorobenzoate
• IUPAC Traditional name: methyl 6-(bromomethyl)-2,3-difluorobenzoate
• Synonyms: METHYL 6-(BROMOMETHYL)-2,3-DIFLUOROBENZOATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.034864
• LogD (pH = 7.4): 3.034864
• Log P: 3.034864
• Molar Refractivity: 51.3665 cm^3
• Polarizability: 19.090353 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%