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685514-61-8 molecular structure
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(2,3-dihydro-1-benzofuran-7-yl)boronic acid

ChemBase ID: 291777
Molecular Formular: C8H9BO3
Molecular Mass: 163.96626
Monoisotopic Mass: 164.06447455
SMILES and InChIs

SMILES:
OB(c1c2OCCc2ccc1)O
Canonical SMILES:
OB(c1cccc2c1OCC2)O
InChI:
InChI=1S/C8H9BO3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3,10-11H,4-5H2
InChIKey:
JDOYUFYZFXCQJP-UHFFFAOYSA-N

Cite this record

CBID:291777 http://www.chembase.cn/molecule-291777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dihydro-1-benzofuran-7-yl)boronic acid
IUPAC Traditional name
2,3-dihydro-1-benzofuran-7-ylboronic acid
Synonyms
(2,3-Dihydrobenzofuran-7-yl)boronic acid
2,3-DIHYDRO-1-BENZOFURAN-7-BORONIC ACID
2,3-dihydro-1-benzofuran-7-ylboronic acid
CAS Number
685514-61-8
MDL Number
MFCD06801700
PubChem SID
180677308
PubChem CID
16427144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.42811  H Acceptors
H Donor LogD (pH = 5.5) 1.3682907 
LogD (pH = 7.4) 1.3300881  Log P 1.3688 
Molar Refractivity 40.3763 cm3 Polarizability 17.091 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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