[(E)-2-(4-methylphenyl)ethenyl]boronic acid

• ChemBase ID: 151628
• Molecular Formular: C9H11BO2
• Molecular Mass: 161.99344
• Monoisotopic Mass: 162.08520999
• SMILES: B(/C=C/c1ccc(cc1)C)(O)O
• Canonical SMILES: OB(/C=C/c1ccc(cc1)C)O
• InChI: InChI=1S/C9H11BO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7,11-12H,1H3/b7-6+
• InChIKey: JJOBVKVXRDHVRP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-(4-methylphenyl)ethenyl]boronic acid
• IUPAC Traditional name: (E)-2-(4-methylphenyl)ethenylboronic acid
• Synonyms: TRANS-2-(4-METHYLPHENYL)VINYLBORONIC ACID; trans-2-(4-Methylphenyl)vinylboronic acid; 反式-2-(4-甲苯基)乙烯基硼酸

Database IDs

• CAS Number: 72316-17-7
• MDL Number: MFCD03427284
• PubChem SID: 24880422; 162245779
• PubChem CID: 6019835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8423793
• LogD (pH = 7.4): 2.8407638
• Log P: 2.8424
• Molar Refractivity: 45.4212 cm^3
• Polarizability: 18.8431 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.820731

PROPERTIES

Physical Property

• Melting Point: 169-175 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4CH3CH=CHB(OH)2

DETAILS

Sigma Aldrich - 568139

General description
Contains varying amount of anhydride
Packaging
1, 5 g in glass bottle