(3-Isocyanato)benzeneboronic acid,pinacol ester

CAS

787591-43-9

Catalog Number

ACM787591439

Category

Other Products

Molecular Weight

245.08

Molecular Formula

C₁₃H₁₆BNO₃

MSDS COA Spec Sheet

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Specification

Synonyms

787591-43-9, 2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, 3-Isocyanatobenzeneboronic acid, pinacol ester, MolPort-001-760-748, OR1190, AB26415, AK140264, KB-32360, FT-0687794, 3-Isocyanatophenylboronic acid, pinacol ester,, B-3957, 3-ISOCYANATOPHENYLBORONIC ACID, PINACOL ESTER, 1,3,2-DIOXABOROLANE, 2-(3-ISOCYANATOPHENYL)-4,4,5,5-TETRAMETHYL-

IUPAC Name

2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N=C=O

InChI Key

VSAATWKRRDGVOD-UHFFFAOYSA-N

Boiling Point

100-105/2mm

Melting Point

32-36ºC

Flash Point

162.8ºC

Density

1.05g/cm³

Exact Mass

245.12200

Hazard Statements

C: Corrosive;T: Toxic;

H-Bond Acceptor

H-Bond Donor

Upstream Synthesis Route 1

32315-10-9
210907-84-9

787591-43-9

Reference: [1]Current Patent Assignee: PFIZER INC - US2004/220189, 2004, A1
Location in patent: Page 46-47
[2]Chen, Dongmei; Chen, Yumei; Yang, Di; Zheng, Zhaopeng; Zhou, Zhixu
[Journal of Heterocyclic Chemistry, 2021, vol. 58, # 8, p. 1628 - 1636]
[3]Chen, Dongmei; Chen, Yumei; Liao, Weike; Wu, Qingmei; Zhang, Xiaohan; Zhou, Zhixu
[Journal of Molecular Structure, 2021, vol. 1245]