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61676-62-8 molecular structure
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4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane

ChemBase ID: 10042
Molecular Formular: C9H19BO3
Molecular Mass: 186.05636
Monoisotopic Mass: 186.14272487
SMILES and InChIs

SMILES:
O(B1OC(C(O1)(C)C)(C)C)C(C)C
Canonical SMILES:
CC(OB1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C9H19BO3/c1-7(2)11-10-12-8(3,4)9(5,6)13-10/h7H,1-6H3
InChIKey:
MRWWWZLJWNIEEJ-UHFFFAOYSA-N

Cite this record

CBID:10042 http://www.chembase.cn/molecule-10042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane
IUPAC Traditional name
2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxa-borolane
[(Prop-2-yl)oxy]boronic acid, pinacol ester
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Isopropoxyboronic acid, pinacol ester
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Isopropyl pinacolyl borate
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-(propan-2-yloxy)-1,3,2-dioxaborolane
2-异丙氧基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
2-异丙氧基-4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷
CAS Number
61676-62-8
MDL Number
MFCD00192241
Beilstein Number
1906370
PubChem SID
160973349
24866125
PubChem CID
5017741

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2355  LogD (pH = 7.4) 3.2355 
Log P 3.2355  Molar Refractivity 46.4531 cm3
Polarizability 20.639704 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73 °C/15 mmHg(lit.) expand Show data source
73°C expand Show data source
73°C/15mm expand Show data source
73°C/15mm expand Show data source
Flash Point
109.4 °F expand Show data source
42°C(107°F) expand Show data source
43 °C expand Show data source
43°C expand Show data source
Density
0.912 expand Show data source
0.912 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.409 expand Show data source
1.4090 expand Show data source
n20/D 1.409(lit.) expand Show data source
Hydrophobicity(logP)
2.609 expand Show data source
Storage Warning
Flammable/Irritant/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT, MOISTURE SENSITIVE, FLAMMABLE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H19BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417149 external link
Application
Reagent for fluorenylborolane preparation.1
Reagent used to borylate arenes.
Packaging
5, 25, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Selective reagent for preparation of pinacol boronic esters, e.g. for preparation of allenyl or vinyl pinacol boronates from the Grignard or lithium reagents: Liebigs Ann. Chem., 881 (1987); Chem. Ber., 122, 1777 (1989); Tetrahedron Lett., 33, 6941 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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