[3-chloro-4-(hydrazido)phenyl]boronic acid

• ChemBase ID: 298166
• Molecular Formular: C7H8BClN2O3
• Molecular Mass: 214.41402
• Monoisotopic Mass: 214.03165021
• SMILES: B(c1ccc(c(c1)Cl)NNC=O)(O)O
• Canonical SMILES: O=CNNc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H8BClN2O3/c9-6-3-5(8(13)14)1-2-7(6)11-10-4-12/h1-4,11,13-14H,(H,10,12)
• InChIKey: XVYBQIFRBDMJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(hydrazido)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(hydrazido)phenylboronic acid
• Synonyms: 4-Borono-2-chlorobenzhydrazide; 3-Chloro-4-(hydrazinecarbonyl)phenylboronic acid; 3-Chloro-4-(hydrazinocarbonyl)benzeneboronic acid; 3-氯-4-(肼羰基)苯硼酸

Database IDs

• CAS Number: 850589-37-6
• MDL Number: MFCD07363764
• PubChem SID: 180683697
• PubChem CID: 73995365

CALCULATED PROPERTIES

• Acid pKa: 8.938653
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.88914275
• LogD (pH = 7.4): 0.87698215
• Log P: 0.8893
• Molar Refractivity: 49.0063 cm^3
• Polarizability: 19.695074 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-150°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%