methyl 2-bromo-4-fluoro-5-methoxybenzoate

• ChemBase ID: 65455
• Molecular Formular: C9H8BrFO3
• Molecular Mass: 263.0604232
• Monoisotopic Mass: 261.96408434
• SMILES: c1(c(cc(c(c1)OC)F)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1Br)F
• InChI: InChI=1S/C9H8BrFO3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
• InChIKey: KDJBAOOGTMLSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-fluoro-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-bromo-4-fluoro-5-methoxybenzoate
• Synonyms: Methyl 2-bromo-4-fluoro-5-methoxybenzoate

Database IDs

• MDL Number: MFCD20482372
• PubChem SID: 162031194
• PubChem CID: 66545178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7305062
• LogD (pH = 7.4): 2.7305062
• Log P: 2.7305062
• Molar Refractivity: 52.3857 cm^3
• Polarizability: 20.056376 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%