methyl 3-bromo-2-hydroxybenzoate

• ChemBase ID: 293303
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(OC)c1cccc(Br)c1O
• Canonical SMILES: COC(=O)c1cccc(c1O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,1H3
• InChIKey: WZHOTUVSKJWGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 3-bromo-2-hydroxybenzoate
• Synonyms: Methyl 3-bromo-2-hydroxybenzoate

Database IDs

• CAS Number: 28165-45-9
• MDL Number: MFCD10566798
• PubChem SID: 180678834
• PubChem CID: 53811441

CALCULATED PROPERTIES

• Acid pKa: 8.393642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0913606
• LogD (pH = 7.4): 3.0503244
• Log P: 3.0919101
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.331224 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%