N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}aniline

• ChemBase ID: 143340
• Molecular Formular: C17H20BNO2S
• Molecular Mass: 313.2222
• Monoisotopic Mass: 313.13078029
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)/C=N/c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)/C=N/c1ccccc1
• InChI: InChI=1S/C17H20BNO2S/c1-16(2)17(3,4)21-18(20-16)15-11-10-14(22-15)12-19-13-8-6-5-7-9-13/h5-12H,1-4H3
• InChIKey: BYXNQKHPQNAKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}aniline
• IUPAC Traditional name: N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}aniline
• Synonyms: Phenyl-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan2-yl)-thiophen-2-ylmethylene]-amine; 5-[(Phenylimino)methyl]-2-thiopheneboronic acid pinacol ester; 苯基-[5-(4,4,5,5-四甲基-[1,3,2]二氧杂硼烷-2-基)-噻吩-2-基亚甲基]-胺; 5-[(苯基亚氨基)甲基]-2-噻吩硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294526
• PubChem SID: 162237560
• PubChem CID: 57416877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8486814
• LogD (pH = 7.4): 5.8486996
• Log P: 5.8487
• Molar Refractivity: 87.0925 cm^3
• Polarizability: 34.805893 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-118 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C17H20BNO2S

DETAILS

Sigma Aldrich - 719323

Packaging
1 g in glass bottle