methyl 5-bromo-2-hydroxybenzoate

• ChemBase ID: 21823
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(C(=O)OC)c(ccc(c1)Br)O
• Canonical SMILES: COC(=O)c1cc(Br)ccc1O
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: FJYDBKPPGRZSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-bromo-2-hydroxybenzoate
• Synonyms: Methyl 5-bromosalicylate; Methyl 5-bromosalicylate; Methyl 5-bromo-2-hydroxybenzoate; Methyl 5-bromo-2-hydroxybenzenecarboxylate; METHYL 5-BROMOSALICYLATE; 5-溴水杨酸甲酯

Database IDs

• CAS Number: 4068-76-2
• EC Number: 223-776-4
• MDL Number: MFCD00016460
• PubChem SID: 160985130; 24847620
• PubChem CID: 77683

CALCULATED PROPERTIES

• Acid pKa: 9.282561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.091839
• LogD (pH = 7.4): 3.0863006
• Log P: 3.0919101
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.3243 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 62 °C; 61-62°C; 61-65 °C(lit.)
• Hydrophobicity(logP): 3.301

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >97%; 95%; 95+%; 97%
• Linear Formula: BrC6H3-2-(OH)CO2CH3

DETAILS

Sigma Aldrich - 124621

Packaging
5, 25 g in glass bottle