[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid

• ChemBase ID: 143536
• Molecular Formular: C7H7BN4O2
• Molecular Mass: 189.96708
• Monoisotopic Mass: 190.06620588
• SMILES: B(c1ccccc1c1[nH]nnn1)(O)O
• Canonical SMILES: OB(c1ccccc1c1nnn[nH]1)O
• InChI: InChI=1S/C7H7BN4O2/c13-8(14)6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
• InChIKey: GVRXWYFECKHTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid; [2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)phenylboronic acid; 2-(2H-1,2,3,4-tetrazol-5-yl)phenylboronic acid
• Synonyms: 2-(Tetrazol-5-yl)phenylboronic acid; 2-(5-Tetrazolyl)phenylboronic acid; 2-(2H-TETRAZOL-5-YL)-PHENYLBORONIC ACID; 2-(四唑-5-基)苯硼酸

Database IDs

• CAS Number: 155884-01-8
• MDL Number: MFCD06796325
• PubChem SID: 162237754
• PubChem CID: 11171482

CALCULATED PROPERTIES

• Acid pKa: 7.2909207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9732758
• LogD (pH = 7.4): 1.6082693
• Log P: 1.9801
• Molar Refractivity: 57.9657 cm^3
• Polarizability: 18.890444 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C7H7BN4O2

DETAILS

Sigma Aldrich - 715395

Packaging
1 g in glass bottle
500 mg in glass bottle