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1257648-34-2 molecular structure
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2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 141530
Molecular Formular: C15H21BO4
Molecular Mass: 276.13584
Monoisotopic Mass: 276.15328955
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C1OCCO1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc(c1)C1OCCO1
InChI:
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11(10-12)13-17-8-9-18-13/h5-7,10,13H,8-9H2,1-4H3
InChIKey:
SVIZIDROXRZRQS-UHFFFAOYSA-N

Cite this record

CBID:141530 http://www.chembase.cn/molecule-141530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3-(1,3-dioxolan-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-(1,3-Dioxolan-2-yl)phenylboronic acid pinacol ester
2-(3-(1,3-二氧戊环-2-基)苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
3-(1,3-二氧戊环-2-基)苯硼酸频哪醇酯
CAS Number
1257648-34-2
MDL Number
MFCD15144798
PubChem SID
162235764
PubChem CID
71310648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710091 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6384  LogD (pH = 7.4) 3.6384 
Log P 3.6384  Molar Refractivity 71.0923 cm3
Polarizability 30.168715 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-50 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Empirical Formula (Hill Notation)
C15H21BO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710091 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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