methyl 2-bromo-4-fluoro-5-hydroxybenzoate

• ChemBase ID: 65454
• Molecular Formular: C8H6BrFO3
• Molecular Mass: 249.0338432
• Monoisotopic Mass: 247.94843427
• SMILES: c1(c(cc(c(c1)O)F)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(O)c(cc1Br)F
• InChI: InChI=1S/C8H6BrFO3/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3,11H,1H3
• InChIKey: HJSONSUAHMBJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21333207
• PubChem SID: 162031193
• PubChem CID: 66545209

CALCULATED PROPERTIES

• Acid pKa: 7.649734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5815732
• LogD (pH = 7.4): 2.3928733
• Log P: 2.5846121
• Molar Refractivity: 47.9034 cm^3
• Polarizability: 18.213799 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112 °C; 109-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%