{4-[(3-chloropropyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 92656
• Molecular Formular: C9H13BClNO4S
• Molecular Mass: 277.53282
• Monoisotopic Mass: 277.03468698
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCCCCl)(O)O
• Canonical SMILES: ClCCCNS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BClNO4S/c11-6-1-7-12-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,12-14H,1,6-7H2
• InChIKey: GMRSAAZITPFUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-chloropropyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3-chloropropyl)sulfamoyl]phenylboronic acid
• Synonyms: 4-[N-(3-Chloropropyl)sulphamoyl]benzeneboronic acid 98%; N-(3-Chloropropyl) 4-boronobenzenesulfonamide; 4-[N-(3-Chloropropyl)sulfamoyl]phenylboronic acid; 4-(3-Chloropropylsulfamoyl)benzeneboronic acid; (4-(N-(3-Chloropropyl)sulfamoyl)phenyl)boronic acid; 4-(3-氯丙基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 874219-48-4
• MDL Number: MFCD08235065
• PubChem SID: 162079354
• PubChem CID: 44119817

CALCULATED PROPERTIES

• Acid pKa: 8.4317875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2746973
• LogD (pH = 7.4): 1.2369139
• Log P: 1.2752
• Molar Refractivity: 61.8668 cm^3
• Polarizability: 26.251654 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C; 243-245°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 98%