[4-(hydroxymethyl)-3-methylphenyl]boronic acid; nitrosoethane; sulfinylidenemethane

• ChemBase ID: 298243
• Molecular Formular: C11H18BNO5S
• Molecular Mass: 287.14032
• Monoisotopic Mass: 287.09987408
• SMILES: B(c1ccc(c(c1)C)CO)(O)O.CCN=O.C=S=O
• Canonical SMILES: OCc1ccc(cc1C)B(O)O.CCN=O.C=S=O
• InChI: InChI=1S/C8H11BO3.C2H5NO.CH2OS/c1-6-4-8(9(11)12)3-2-7(6)5-10;1-2-3-4;1-3-2/h2-4,10-12H,5H2,1H3;2H2,1H3;1H2
• InChIKey: NUBSVRMGBDSUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)-3-methylphenyl]boronic acid; nitrosoethane; sulfinylidenemethane
• IUPAC Traditional name: 4-(hydroxymethyl)-3-methylphenylboronic acid; nitrosoethane; sulfinylidenemethane
• Synonyms: 3-Diethylsulfamoyl-4-methoxybenzeneboronic acid; 3-二乙基磺酰胺基-4-甲氧基苯硼酸

Database IDs

• CAS Number: 871333-03-8
• MDL Number: MFCD08056367
• PubChem SID: 180683774
• PubChem CID: 73995424

CALCULATED PROPERTIES

• Acid pKa: 8.764869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2714653
• LogD (pH = 7.4): 1.2534451
• Log P: 1.2717
• Molar Refractivity: 42.4606 cm^3
• Polarizability: 17.752882 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°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: 95%