3-bromo-5-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 87647
• Molecular Formular: C7H6BBrO4
• Molecular Mass: 244.83514
• Monoisotopic Mass: 243.95425107
• SMILES: B(c1cc(cc(c1)C(=O)O)Br)(O)O
• Canonical SMILES: Brc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H6BBrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: CWBLIPMCDMSOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-bromo-5-(dihydroxyboranyl)benzoic acid
• Synonyms: 3-Bromo-5-carboxybenzeneboronic acid 97%; 3-Bromo-5-carboxyphenylboronic acid; 3-Bromo-5-carboxybenzeneboronic acid; 3-BROMO-5-CARBOXYPHENYLBORONIC ACID; 3-Borono-5-bromobenzoic acid; 5-Bromo-3-carboxyphenylboronic acid; 3-溴-5-羧基苯硼酸; 3-硼-5-溴苯甲酸; 5-溴-3-羧基苯硼酸

Database IDs

• CAS Number: 913835-73-1
• MDL Number: MFCD08689487
• PubChem SID: 162074687
• PubChem CID: 11470601

CALCULATED PROPERTIES

• Acid pKa: 3.8243773
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26679423
• LogD (pH = 7.4): -1.3989689
• Log P: 1.9475
• Molar Refractivity: 45.4825 cm^3
• Polarizability: 18.898981 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158 °C; 290-292°C; 290-292°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6BBrO4

DETAILS

Sigma Aldrich - 718785

Packaging
1, 5 g in glass bottle