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373384-13-5 molecular structure
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2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

ChemBase ID: 77157
Molecular Formular: C11H14BClO2
Molecular Mass: 224.49166
Monoisotopic Mass: 224.07753777
SMILES and InChIs

SMILES:
B1(c2ccc(cc2)Cl)OCC(CO1)(C)C
Canonical SMILES:
CC1(C)COB(OC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H14BClO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
InChIKey:
OHPJVGZKIQIBRZ-UHFFFAOYSA-N

Cite this record

CBID:77157 http://www.chembase.cn/molecule-77157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
IUPAC Traditional name
2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
Synonyms
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)chlorobenzene
CAS Number
373384-13-5
585524-80-7
MDL Number
MFCD06796328
PubChem SID
162042031
PubChem CID
16050224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16050224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5958  LogD (pH = 7.4) 4.5958 
Log P 4.5958  Molar Refractivity 56.0286 cm3
Polarizability 24.026121 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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