methyl 5-bromo-2-fluorobenzoate

• ChemBase ID: 277962
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(C(=O)OC)c(ccc(c1)Br)F
• Canonical SMILES: COC(=O)c1cc(Br)ccc1F
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: DXOPSTSVRPCTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-fluorobenzoate
• Synonyms: methyl 5-bromo-2-fluorobenzoate

Database IDs

• CAS Number: 57381-59-6
• MDL Number: MFCD06203710
• PubChem SID: 164333872
• PubChem CID: 21525435

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: 17.491278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%; 95+%; 97%