ethyl 3-bromo-4-hydroxybenzoate

• ChemBase ID: 21828
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(c1cc(c(cc1)O)Br)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C9H9BrO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3
• InChIKey: CMXRBHNFKLKRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4-hydroxybenzoate
• IUPAC Traditional name: ethyl 3-bromo-4-hydroxybenzoate
• Synonyms: Ethyl 3-bromo-4-hydroxybenzoate

Database IDs

• CAS Number: 37470-58-9
• MDL Number: MFCD06204654
• PubChem SID: 160985135
• PubChem CID: 4778964

CALCULATED PROPERTIES

• Acid pKa: 7.1540356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7892659
• LogD (pH = 7.4): 2.3634562
• Log P: 2.798718
• Molar Refractivity: 52.4356 cm^3
• Polarizability: 20.128513 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%