(3,3-dimethylbut-1-en-1-yl)boronic acid

• ChemBase ID: 63748
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B(/C=C/C(C)(C)C)(O)O
• Canonical SMILES: OB(/C=C/C(C)(C)C)O
• InChI: InChI=1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3/b5-4+
• InChIKey: CTIWKIMYFQSVBZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethylbut-1-en-1-yl)boronic acid; [(1E)-3,3-dimethylbut-1-en-1-yl]boronic acid
• IUPAC Traditional name: 3,3-dimethylbut-1-en-1-ylboronic acid; (1E)-3,3-dimethylbut-1-en-1-ylboronic acid
• Synonyms: 2-tert-Butyl-E-vinylboronic acid; 1-Butenyl-3,3-dimethyboronic acid; 2-tert-Butyl-E-vinylboronic acid 97%; 3,3-Dimethyl-1-butenylboronic acid; 3,3-Dimethyl-1-butenylboronic acid; 2-tert-Butyl-trans-vinylboronic acid; (E)-(3,3-Dimethylbut-1-en-1-yl)boronic acid; 2-叔丁基-反式-乙烯基硼酸

Database IDs

• CAS Number: 86595-37-1
• MDL Number: MFCD01074624
• PubChem SID: 162029487
• PubChem CID: 5706775

CALCULATED PROPERTIES

• Acid pKa: 9.868954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0698814
• LogD (pH = 7.4): 2.0684354
• Log P: 2.0699
• Molar Refractivity: 33.9097 cm^3
• Polarizability: 14.76328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 97+%