methyl 2-bromo-5-fluorobenzoate

• ChemBase ID: 94433
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: O(C(=O)c1c(ccc(c1)F)Br)C
• Canonical SMILES: COC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
• InChIKey: FCMQMRAFVRTHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-bromo-5-fluorobenzoate
• Synonyms: 1-Bromo-4-fluoro-2-(methoxycarbonyl)benzene; Methyl 2-bromo-5-fluorobenzoate 98%; Methyl 2-bromo-5-fluorobenzoate

Database IDs

• CAS Number: 6942-39-8
• MDL Number: MFCD00086167
• PubChem SID: 162081087
• PubChem CID: 138875

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: 17.492758 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 98%