methyl 4-bromo-2-hydroxybenzoate

• ChemBase ID: 45223
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(cc(cc1)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
• InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 4-bromo-2-hydroxybenzoate
• Synonyms: Methyl 4-bromo-2-hydroxybenzoate; Methyl 4-bromo-2-hydroxybenzenecarboxylate

Database IDs

• CAS Number: 22717-56-2
• MDL Number: MFCD07780736
• PubChem SID: 162049986
• PubChem CID: 13983552

CALCULATED PROPERTIES

• Acid pKa: 9.052934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0917895
• LogD (pH = 7.4): 3.082438
• Log P: 3.0919101
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.324402 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 42 °C; 41-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%