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27926-89-1 molecular structure
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(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)boronic acid

ChemBase ID: 80623
Molecular Formular: C9H11BO4
Molecular Mass: 193.99224
Monoisotopic Mass: 194.07503923
SMILES and InChIs

SMILES:
B(c1ccc2c(c1)OCCCO2)(O)O
Canonical SMILES:
OB(c1ccc2c(c1)OCCCO2)O
InChI:
InChI=1S/C9H11BO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6,11-12H,1,4-5H2
InChIKey:
CSNCBPVLUIFJOS-UHFFFAOYSA-N

Cite this record

CBID:80623 http://www.chembase.cn/molecule-80623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)boronic acid
IUPAC Traditional name
3,4-dihydro-2H-1,5-benzodioxepin-7-ylboronic acid
Synonyms
3,4-Dihydro-2H-1,5-benzodioxepin-7-boronic acid 90%
3,4-dihydro-2H-1,5-benzodioxepin-7-ylboronic acid
3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-boronic acid
CAS Number
27926-89-1
279261-89-1
MDL Number
MFCD02681910
PubChem SID
162067743
PubChem CID
2776398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.781694  H Acceptors
H Donor LogD (pH = 5.5) 1.0084742 
LogD (pH = 7.4) 0.99112505  Log P 1.0087 
Molar Refractivity 46.4263 cm3 Polarizability 19.703314 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.958 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
90% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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