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161395-97-7 molecular structure
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(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate

ChemBase ID: 295030
Molecular Formular: C11H19BO4
Molecular Mass: 226.07716
Monoisotopic Mass: 226.13763949
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)/C=C/COC(=O)C
Canonical SMILES:
CC(=O)OC/C=C/B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H19BO4/c1-9(13)14-8-6-7-12-15-10(2,3)11(4,5)16-12/h6-7H,8H2,1-5H3/b7-6+
InChIKey:
ZXBRLGZFCXGTBA-VOTSOKGWSA-N

Cite this record

CBID:295030 http://www.chembase.cn/molecule-295030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate
IUPAC Traditional name
(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate
Synonyms
2-(3-Acetoxy-1-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Acetoxy-1-propenylboronic acid pinacol ester
(2E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-propen-1-yl acetate
3-乙酰氧基-1-丙烯基硼酸 频哪酯
CAS Number
161395-97-7
MDL Number
MFCD03788751
Beilstein Number
6923397
PubChem SID
180680561
PubChem CID
11264613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11264613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2971  LogD (pH = 7.4) 2.2971 
Log P 2.2971  Molar Refractivity 56.3208 cm3
Polarizability 24.1635 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4485 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Undergoes 1,3-cycloaddition with aryl nitrile oxides which, on oxidation with t-BuOOH, gave 4-hydroxy- 2 -isoxazolines in good yield: Tetrahedron Lett., 35, 7493 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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