(3-carbamothioylphenyl)boronic acid

• ChemBase ID: 88064
• Molecular Formular: C7H8BNO2S
• Molecular Mass: 181.01992
• Monoisotopic Mass: 181.0368799
• SMILES: B(c1cc(ccc1)C(=S)N)(O)O
• Canonical SMILES: OB(c1cccc(c1)C(=S)N)O
• InChI: InChI=1S/C7H8BNO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,10-11H,(H2,9,12)
• InChIKey: ZPKLUYJBCAHWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamothioylphenyl)boronic acid
• IUPAC Traditional name: 3-carbamothioylphenylboronic acid
• Synonyms: 3-Boronobenzothioamide; (3-Carbamothioyl)benzeneboronic acid 97%; 3-BORONOBENZOTHIOAMIDE; 3-Boronothiobenzamide; 3-Carbamothioylphenylboronic acid; 3-Carbamothioylbenzeneboronic acid; 3-硫代氨甲酰基苯硼酸

Database IDs

• CAS Number: 850568-10-4
• MDL Number: MFCD06659873
• PubChem SID: 162075104
• PubChem CID: 44119138

CALCULATED PROPERTIES

• Acid pKa: 8.672485
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0248097
• LogD (pH = 7.4): 1.0026286
• Log P: 1.0251
• Molar Refractivity: 47.6728 cm^3
• Polarizability: 19.735344 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192°C; 188-192°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/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: 97%; 98%