ethyl 2-cyano-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

• ChemBase ID: 143399
• Molecular Formular: C18H22BNO4
• Molecular Mass: 327.18258
• Monoisotopic Mass: 327.16418859
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)/C=C(\C#N)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)/C#N
• InChI: InChI=1S/C18H22BNO4/c1-6-22-16(21)14(12-20)11-13-7-9-15(10-8-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3
• InChIKey: DNALFJBPPFISJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
• Synonyms: (E)-Ethyl 2-cyano-3-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]acrylate; 2-Cyano-3-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-acrylic acid ethyl ester; [(E)-4-(2-Cyano-2-ethoxycarbonylvinyl)phenyl]boronic acid pinacol ester; (E)-乙基2-氰基-3-[4-(4,4,5,5-四甲基-[1,3,2]二氧杂环戊硼烷-2-基)-苯基]丙烯酸酯; 2-氰基-3-[4-(4,4,5,5-四甲基-[1,3,2]二氧杂环戊硼烷-2-基)-苯基]-丙烯酸乙酯; [(E)-4-(2-氰基-2-乙氧基羰基乙烯基)苯基]硼酸频哪醇酯

Database IDs

• MDL Number: MFCD11113044
• PubChem SID: 162237619
• PubChem CID: 46739750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1756
• LogD (pH = 7.4): 5.1756
• Log P: 5.1756
• Molar Refractivity: 87.2863 cm^3
• Polarizability: 35.483932 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H22BNO4

DETAILS

Sigma Aldrich - 718602

Packaging
1 g in glass bottle