[3-(hydrazido)phenyl]boronic acid

• ChemBase ID: 298431
• Molecular Formular: C7H9BN2O3
• Molecular Mass: 179.96896
• Monoisotopic Mass: 180.07062256
• SMILES: B(c1cccc(c1)NNC=O)(O)O
• Canonical SMILES: O=CNNc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H9BN2O3/c11-5-9-10-7-3-1-2-6(4-7)8(12)13/h1-5,10,12-13H,(H,9,11)
• InChIKey: MHODJBDACIWYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydrazido)phenyl]boronic acid
• IUPAC Traditional name: 3-(hydrazido)phenylboronic acid
• Synonyms: 3-Boronobenzhydrazide; 3-(Hydrazinocarbonyl)benzeneboronic acid; 3-(肼基羰基)苯硼酸

Database IDs

• CAS Number: 913835-79-7
• MDL Number: MFCD08689505
• PubChem SID: 180683962
• PubChem CID: 73995583

CALCULATED PROPERTIES

• Acid pKa: 8.75752
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.37106135
• LogD (pH = 7.4): 0.35274026
• Log P: 0.3713
• Molar Refractivity: 44.2015 cm^3
• Polarizability: 17.754173 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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: 97%