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160068-88-2 molecular structure
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4-(1,3,2-dioxaborinan-2-yl)benzaldehyde

ChemBase ID: 91484
Molecular Formular: C10H11BO3
Molecular Mass: 190.00354
Monoisotopic Mass: 190.08012461
SMILES and InChIs

SMILES:
O1CCCOB1c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)B1OCCCO1
InChI:
InChI=1S/C10H11BO3/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,8H,1,6-7H2
InChIKey:
AMQBUMNOSGJNQL-UHFFFAOYSA-N

Cite this record

CBID:91484 http://www.chembase.cn/molecule-91484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3,2-dioxaborinan-2-yl)benzaldehyde
IUPAC Traditional name
4-(1,3,2-dioxaborinan-2-yl)benzaldehyde
Synonyms
4-Formylbenzeneboronic acid, propane-1,3-diol cyclic ester
4-(1,3,2-dioxaborinan-2-yl)benzaldehyde
CAS Number
160068-88-2
4463-41-6
MDL Number
MFCD04039026
PubChem SID
162078183
PubChem CID
2794711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6454  LogD (pH = 7.4) 2.6454 
Log P 2.6454  Molar Refractivity 49.0485 cm3
Polarizability 20.367435 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% 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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