2-(dihydroxyboranyl)benzoic acid dihydrate

• ChemBase ID: 141533
• Molecular Formular: C7H11BO6
• Molecular Mass: 201.96964
• Monoisotopic Mass: 202.06486847
• SMILES: B(c1ccccc1C(=O)O)(O)O.O.O
• Canonical SMILES: OC(=O)c1ccccc1B(O)O.O.O
• InChI: InChI=1S/C7H7BO4.2H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4,11-12H,(H,9,10);2*1H2
• InChIKey: XHFHPLIGSGHNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxyboranyl)benzoic acid dihydrate
• IUPAC Traditional name: 2-(dihydroxyboranyl)benzoic acid dihydrate
• Synonyms: 2-(Dihydroxyboryl)benzoic acid; 2-Boronobenzoic acid; 2-Carboxyphenylboronic acid dihydrate; 2-甲酸苯硼酸; 2-羧基苯基硼酸; 2-羧基苯硼酸 二水合物

Database IDs

• CAS Number: 1257650-88-6
• MDL Number: MFCD15141948
• PubChem SID: 162235767
• PubChem CID: 51035319

CALCULATED PROPERTIES

• Acid pKa: 3.4049199
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.93199426
• LogD (pH = 7.4): -2.3743336
• Log P: 1.1557
• Molar Refractivity: 37.8597 cm^3
• Polarizability: 15.907551 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H7BO4 · 2H2O

DETAILS

Sigma Aldrich - 704784

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle