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269410-25-5 molecular structure
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2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

ChemBase ID: 75149
Molecular Formular: C14H21BO3
Molecular Mass: 248.12574
Monoisotopic Mass: 248.15837493
SMILES and InChIs

SMILES:
B1(c2cc(c(c(c2)C)O)C)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cc(C)c(c(c1)C)O
InChI:
InChI=1S/C14H21BO3/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8,16H,1-6H3
InChIKey:
TYCKOBOJYNRIBO-UHFFFAOYSA-N

Cite this record

CBID:75149 http://www.chembase.cn/molecule-75149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
IUPAC Traditional name
2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Synonyms
2,6-Dimethyl-4-(4,4-5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
3,5-Dimethyl-4-hydroxybenzeneboronic acid, pinacol ester
2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
3,5-Dimethyl-4-hydroxyphenylboronic acid pinacol ester
4-Hydroxy-3,5-dimethylphenylboronic acid, pinacol cyclic ester
4-Hydroxy-3,5-dimethylphenylboronic acid pinacol ester
2,6-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL
2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯酚
3,5-二甲基-4-羟基苯硼酸频哪醇酯
4-羟基-3,5-二甲基苯硼酸频哪醇环酯
2,6-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)苯酚
CAS Number
269410-25-5
MDL Number
MFCD02093724
PubChem SID
24874047
162040067
PubChem CID
2734649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.335593  H Acceptors
H Donor LogD (pH = 5.5) 4.550337 
LogD (pH = 7.4) 4.545405  Log P 4.5504 
Molar Refractivity 67.7764 cm3 Polarizability 28.133265 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-105 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H21BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 518794 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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