2-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 32659
• Molecular Formular: C7H7BO4
• Molecular Mass: 165.93908
• Monoisotopic Mass: 166.0437391
• SMILES: c1(c(cccc1)C(=O)O)B(O)O
• Canonical SMILES: OC(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
• InChIKey: KWNPRVWFJOSGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 2-(dihydroxyboranyl)benzoic acid
• Synonyms: (2-Dihydroxyboronyl)benzoic acid; 2-Boronobenzoic acid; 2-Carboxybenzeneboronic acid; 2-Carboxyphenylboronic acid; 2-Carboxyphenylboronic acid; 2-Carboxybenzeneboronic acid; 2-(dihydroxyboranyl)benzoic acid; 2-羧基苯硼酸

Database IDs

• CAS Number: 149105-19-1
• EC Number: 000-000-0
• MDL Number: MFCD01318118
• Beilstein Number: 2835407
• PubChem SID: 160995966
• PubChem CID: 2733985

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

Physical Property

• Melting Point: 138-140.5°C; 138-140.5°C C; ca 220°C
• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95+%; 98%