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617689-07-3 molecular structure
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(5-methoxy-2-methylphenyl)boronic acid

ChemBase ID: 289246
Molecular Formular: C8H11BO3
Molecular Mass: 165.98214
Monoisotopic Mass: 166.08012461
SMILES and InChIs

SMILES:
COc1cc(B(O)O)c(C)cc1
Canonical SMILES:
COc1ccc(c(c1)B(O)O)C
InChI:
InChI=1S/C8H11BO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5,10-11H,1-2H3
InChIKey:
QUQJFILPCCJEGB-UHFFFAOYSA-N

Cite this record

CBID:289246 http://www.chembase.cn/molecule-289246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methoxy-2-methylphenyl)boronic acid
IUPAC Traditional name
5-methoxy-2-methylphenylboronic acid
Synonyms
(5-Methoxy-2-methylphenyl)boronic acid
5-METHOXY-2-METHYLPHENYLBORONIC ACID
CAS Number
617689-07-3
MDL Number
MFCD03425973
PubChem SID
180674777
PubChem CID
17750868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.710608  H Acceptors
H Donor LogD (pH = 5.5) 1.8540342 
LogD (pH = 7.4) 1.8336722  Log P 1.8543 
Molar Refractivity 42.1079 cm3 Polarizability 17.81484 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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