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

• ChemBase ID: 90005
• Molecular Formular: C7H8BClN2O3
• Molecular Mass: 214.41402
• Monoisotopic Mass: 214.03165021
• SMILES: Clc1c(ccc(c1)B(O)O)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H8BClN2O3/c9-6-3-4(8(13)14)1-2-5(6)7(12)11-10/h1-3,13-14H,10H2,(H,11,12)
• InChIKey: GGSCPZNIWIKQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(hydrazinecarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(hydrazinecarbonyl)phenylboronic acid
• Synonyms: 3-CHLORO-4-(HYDRAZINOCARBONYL)BENZENEBORONIC ACID; 3-Chloro-4-(hydrazinocarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 850589-37-6
• MDL Number: MFCD07363764
• PubChem SID: 162076860
• PubChem CID: 44119638

CALCULATED PROPERTIES

• Acid pKa: 8.502937
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.79498386
• LogD (pH = 7.4): 0.7632827
• Log P: 0.7961
• Molar Refractivity: 48.9708 cm^3
• Polarizability: 19.773762 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-150°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%