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871333-97-0 molecular structure
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2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 90040
Molecular Formular: C14H23BO2
Molecular Mass: 234.14222
Monoisotopic Mass: 234.17911038
SMILES and InChIs

SMILES:
O1C(C(C)(OB1C1=CCC(C=C1)(C)C)C)(C)C
Canonical SMILES:
CC1(C)CC=C(C=C1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H23BO2/c1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15/h7-9H,10H2,1-6H3
InChIKey:
CJBWRIUXENKJRO-UHFFFAOYSA-N

Cite this record

CBID:90040 http://www.chembase.cn/molecule-90040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
4,4-Dimethylcyclohexa-1,5-dienylboronic acid, pinacol ester 96%
2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4,4-Dimethylcyclohexa-1,5-diene-1-boronic acid pinacol ester
4,4-DIMETHYLCYCLOHEXA-1,5-DIENYLBORONIC ACID PINACOL ESTER
4,4-二甲基环己基-1,5-二烯-1-硼酸频哪酯
CAS Number
871333-97-0
MDL Number
MFCD07363842
PubChem SID
162076895
PubChem CID
44119647

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7243  LogD (pH = 7.4) 3.7243 
Log P 3.7243  Molar Refractivity 68.4294 cm3
Polarizability 27.963047 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)
Melting Point
32-34°C expand Show data source
32-34°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
TSCA Listed
expand Show data source
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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