(2,5-dimethylphenyl)boronic acid; methyl(sulfonylidene)amine

• ChemBase ID: 298310
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(c1cc(ccc1C)C)(O)O.CN=S(=O)=O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)C.CN=S(=O)=O
• InChI: InChI=1S/C8H11BO2.CH3NO2S/c1-6-3-4-7(2)8(5-6)9(10)11;1-2-5(3)4/h3-5,10-11H,1-2H3;1H3
• InChIKey: FRQFUEYUNSOHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)boronic acid; methyl(sulfonylidene)amine
• IUPAC Traditional name: 2,5-dimethylphenylboronic acid; methyl(sulfonylidene)amine
• Synonyms: 5-Dimethylsulfamoyl-2-methylbenzeneboronic acid; 5-二甲基磺酰胺基-2-甲基苯硼酸

Database IDs

• CAS Number: 871332-99-9
• MDL Number: MFCD08056363
• PubChem SID: 180683841
• PubChem CID: 73995477

CALCULATED PROPERTIES

• Acid pKa: 8.837878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5740016
• LogD (pH = 7.4): 2.55872
• Log P: 2.5742
• Molar Refractivity: 40.6859 cm^3
• Polarizability: 17.06402 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-92°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: 98%