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256652-04-7 molecular structure
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4,4,5,5-tetramethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborolane

ChemBase ID: 87268
Molecular Formular: C16H19BO2
Molecular Mass: 254.13186
Monoisotopic Mass: 254.14781025
SMILES and InChIs

SMILES:
B1(c2ccc3ccccc3c2)OC(C)(C)C(O1)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C16H19BO2/c1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,1-4H3
InChIKey:
SPPZBAGKKBHZRW-UHFFFAOYSA-N

Cite this record

CBID:87268 http://www.chembase.cn/molecule-87268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborolane
Synonyms
2-(Naphth-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Naphthalene-2-boronic acid, pinacol ester
Naphthalene-2-boronic acid pinacol ester
CAS Number
256652-04-7
MDL Number
MFCD05663868
PubChem SID
162074379
PubChem CID
10753409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10753409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9026  LogD (pH = 7.4) 4.9026 
Log P 4.9026  Molar Refractivity 72.1633 cm3
Polarizability 31.602036 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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