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141091-37-4 molecular structure
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2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 69999
Molecular Formular: C12H21BO2
Molecular Mass: 208.10494
Monoisotopic Mass: 208.16346031
SMILES and InChIs

SMILES:
O1B(OC(C1(C)C)(C)C)C1=CCCCC1
Canonical SMILES:
CC1(C)OB(OC1(C)C)C1=CCCCC1
InChI:
InChI=1S/C12H21BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h8H,5-7,9H2,1-4H3
InChIKey:
QNZFUMVTUFOLRT-UHFFFAOYSA-N

Cite this record

CBID:69999 http://www.chembase.cn/molecule-69999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(1-Cyclohexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-Cyclohexen-1-yl-boronic acid pinacol ester
2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Cyclohex-1-ene-1-boronic acid, pinacol ester
1-Cyclohexen-yl-boronic acid pinacol ester
1-Cyclohexene-1-boronic acid pinacol ester
CYCLOHEXENE-1-BORONIC ACID PINACOL ESTER
环己烯-1-硼酸频哪醇酯
1-环己烯-1-硼酸频哪醇酯
CAS Number
141091-37-4
MDL Number
MFCD05663845
PubChem SID
24883742
162035724
PubChem CID
10932675

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2208  LogD (pH = 7.4) 3.2208 
Log P 3.2208  Molar Refractivity 58.2891 cm3
Polarizability 24.50942 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
103 °C expand Show data source
217.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon 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
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H21BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650277 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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