[4-(thiophen-2-yl)phenyl]boronic acid

• ChemBase ID: 77087
• Molecular Formular: C10H9BO2S
• Molecular Mass: 204.05326
• Monoisotopic Mass: 204.04163093
• SMILES: s1cccc1c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1cccs1)O
• InChI: InChI=1S/C10H9BO2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7,12-13H
• InChIKey: DJEDGSABTJJBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(thiophen-2-yl)phenylboronic acid
• Synonyms: 4-(2-THIENYL)PHENYLBORONIC ACID; 2-(4-Boronophenyl)thiophene; 4-(Thien-2-yl)benzeneboronic acid

Database IDs

• CAS Number: 362612-66-6
• MDL Number: MFCD06797461
• PubChem SID: 162041961
• PubChem CID: 11637042

CALCULATED PROPERTIES

• Acid pKa: 8.6895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.739321
• LogD (pH = 7.4): 2.7179701
• Log P: 2.7396
• Molar Refractivity: 52.6296 cm^3
• Polarizability: 23.150133 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-267°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%