methyl 2-bromo-4,5-difluorobenzoate

• ChemBase ID: 97941
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: O=C(c1c(cc(c(c1)F)F)Br)OC
• Canonical SMILES: COC(=O)c1cc(F)c(cc1Br)F
• InChI: InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3
• InChIKey: ZCGAVEFBZYWYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4,5-difluorobenzoate
• IUPAC Traditional name: methyl 2-bromo-4,5-difluorobenzoate
• Synonyms: Methyl 2-bromo-4,5-difluorobenzoate

Database IDs

• CAS Number: 878207-28-4
• MDL Number: MFCD08458104
• PubChem SID: 162084419
• PubChem CID: 26985845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0308793
• LogD (pH = 7.4): 3.0308793
• Log P: 3.0308793
• Molar Refractivity: 46.1389 cm^3
• Polarizability: 17.40885 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-29°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive