(2,5-dimethylphenyl)boronic acid; nitrosoethane; sulfinylidenemethane

• ChemBase ID: 298174
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: B(c1cc(ccc1C)C)(O)O.CCN=O.C=S=O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)C.CCN=O.C=S=O
• InChI: InChI=1S/C8H11BO2.C2H5NO.CH2OS/c1-6-3-4-7(2)8(5-6)9(10)11;1-2-3-4;1-3-2/h3-5,10-11H,1-2H3;2H2,1H3;1H2
• InChIKey: BISOLGGSXGVFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)boronic acid; nitrosoethane; sulfinylidenemethane
• IUPAC Traditional name: 2,5-dimethylphenylboronic acid; nitrosoethane; sulfinylidenemethane
• Synonyms: 5-Diethylsulfamoyl-2-methylbenzeneboronic acid; 5-二乙基磺酰胺基-2-甲基苯硼酸

Database IDs

• CAS Number: 871329-80-5
• MDL Number: MFCD08056356
• PubChem SID: 180683705
• PubChem CID: 73995372

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-152°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%