[4-(1-cyano-1-methylethyl)phenyl]boronic acid

• ChemBase ID: 57449
• Molecular Formular: C10H12BNO2
• Molecular Mass: 189.01878
• Monoisotopic Mass: 189.09610903
• SMILES: c1c(ccc(c1)C(C#N)(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(C#N)(C)C)O
• InChI: InChI=1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
• InChIKey: BNXBFDTWYHAEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-cyano-1-methylethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-cyano-1-methylethyl)phenylboronic acid
• Synonyms: [4-(1-Cyano-1-methylethyl)phenyl]boronic acid; 4-(2-Cyanopropan-2-yl)benzeneboronic acid 98%; 2-(4-Boronophenyl)-2-methylpropionitrile; 4-(2-Cyano-2-propyl)benzeneboronic acid; 2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE; 4-(2-氰基-2-丙基)苯硼酸

Database IDs

• CAS Number: 850568-67-1
• MDL Number: MFCD06659832
• PubChem SID: 162062212
• PubChem CID: 44119324

CALCULATED PROPERTIES

• Acid pKa: 8.748164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3354561
• LogD (pH = 7.4): 2.3167448
• Log P: 2.3357
• Molar Refractivity: 49.9659 cm^3
• Polarizability: 20.734402 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%