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

• ChemBase ID: 139647
• Molecular Formular: C14H13BO2
• Molecular Mass: 224.06282
• Monoisotopic Mass: 224.10086006
• SMILES: B(/C=C/c1ccc(cc1)c1ccccc1)(O)O
• Canonical SMILES: OB(/C=C/c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C14H13BO2/c16-15(17)11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-11,16-17H/b11-10+
• InChIKey: NTRGFVQIGQYKIL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-(4-phenylphenyl)ethenyl]boronic acid
• IUPAC Traditional name: (E)-2-(4-phenylphenyl)ethenylboronic acid
• Synonyms: trans-2-(4-Biphenyl)vinylboronic acid; 反式-2-(4-联苯)乙烯基硼酸

Database IDs

• CAS Number: 352530-23-5
• MDL Number: MFCD04974059
• PubChem SID: 162233895; 24874527
• PubChem CID: 6011033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0596
• LogD (pH = 7.4): 4.0596
• Log P: 4.0596
• Molar Refractivity: 65.5162 cm^3
• Polarizability: 28.137718 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-139 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: C6H5C6H4CH=CHB(OH)2

DETAILS

Sigma Aldrich - 526045

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle
Application

• Carbonic anhydrase inhibitor1
• Inhibitor of fatty acid amide hydrolase2