methyl 4-bromo-3-hydroxybenzoate

• ChemBase ID: 69844
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(c1cc(c(cc1)Br)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• InChIKey: VYOFPLOREOHCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106291-80-9
• MDL Number: MFCD08056372
• PubChem SID: 162035569
• PubChem CID: 6425184

CALCULATED PROPERTIES

• Acid pKa: 7.767412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.439588
• LogD (pH = 7.4): 2.2882657
• Log P: 2.44191
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.32909 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%