ethyl 5-bromo-2-hydroxybenzoate

• ChemBase ID: 21822
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(C(=O)OCC)c(ccc(c1)Br)O
• Canonical SMILES: CCOC(=O)c1cc(Br)ccc1O
• InChI: InChI=1S/C9H9BrO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
• InChIKey: OGILVZCKMMXBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 5-bromo-2-hydroxybenzoate
• Synonyms: Ethyl 5-bromo-2-hydroxybenzoate

Database IDs

• CAS Number: 37540-59-3
• MDL Number: MFCD01365749
• PubChem SID: 160985129
• PubChem CID: 4416107

CALCULATED PROPERTIES

• Acid pKa: 9.279675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4486465
• LogD (pH = 7.4): 3.4430714
• Log P: 3.448718
• Molar Refractivity: 52.4356 cm^3
• Polarizability: 20.123976 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%