3,5-dibromo-2-hydroxybenzoic acid

• ChemBase ID: 89059
• Molecular Formular: C7H4Br2O3
• Molecular Mass: 295.91286
• Monoisotopic Mass: 293.85271799
• SMILES: O=C(c1c(c(cc(c1)Br)Br)O)O
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
• InChIKey: BFBZHSOXKROMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,5-dibromo-2-hydroxybenzoic acid
• Synonyms: 3,5-Dibromosalicylic acid; 3,5-Dibromo-2-hydroxybenzoic acid; 3,5-Dibromo-2-hydroxybenzoic acid; 3,5-Dibromosalicylic acid; 3,5-DIBROMOSALICYLIC ACID; 3,5-二溴邻羟基苯甲酸; 3,5-二溴-2-羟基苯甲酸; 3,5-二溴水杨酸

Database IDs

• CAS Number: 3147-55-5
• EC Number: 221-570-9
• MDL Number: MFCD00002441
• Beilstein Number: 2210805
• Merck Index: 143028
• PubChem SID: 162075945; 24893862
• PubChem CID: 18464

CALCULATED PROPERTIES

• Acid pKa: 2.4893627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6185925
• LogD (pH = 7.4): 0.0025464715
• Log P: 3.5147686
• Molar Refractivity: 50.5407 cm^3
• Polarizability: 19.484137 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228°C; 223-228°C; 224-227 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Br2C6H2-2-(OH)CO2H

DETAILS

MP Biomedicals - 05205160

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D43603

Packaging
25 g in glass bottle