methyl 3-bromo-2-fluorobenzoate

• ChemBase ID: 70379
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: C(=O)(c1c(c(ccc1)Br)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1F)Br
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
• InChIKey: ZWOFHFOFKBYRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-fluorobenzoate
• IUPAC Traditional name: methyl 3-bromo-2-fluorobenzoate
• Synonyms: Methyl 3-bromo-2-fluorobenzoate

Database IDs

• CAS Number: 206551-41-9
• MDL Number: MFCD09261255
• PubChem SID: 162036099
• PubChem CID: 21584505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8881774
• LogD (pH = 7.4): 2.8881774
• Log P: 2.8881774
• Molar Refractivity: 45.9225 cm^3
• Polarizability: 17.49774 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%