methyl 4-bromo-3-fluorobenzoate

• ChemBase ID: 96915
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: O(C(=O)c1cc(c(cc1)Br)F)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChIKey: WDAFDKXHLVMFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-bromo-3-fluorobenzoate
• Synonyms: Methyl 4-bromo-3-fluorobenzoate; Methyl 4-bromo-3-fluorobenzoate 98%

Database IDs

• CAS Number: 849758-12-9
• MDL Number: MFCD08436044
• PubChem SID: 162083559
• PubChem CID: 21951878

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: 17.49636 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 96%