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279262-11-2 molecular structure
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[4-(methoxymethyl)phenyl]boronic acid

ChemBase ID: 12416
Molecular Formular: C8H11BO3
Molecular Mass: 165.98214
Monoisotopic Mass: 166.08012461
SMILES and InChIs

SMILES:
c1(ccc(cc1)COC)B(O)O
Canonical SMILES:
COCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H11BO3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKey:
VTNVZXAYRMTKON-UHFFFAOYSA-N

Cite this record

CBID:12416 http://www.chembase.cn/molecule-12416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methoxymethyl)phenyl]boronic acid
IUPAC Traditional name
4-(methoxymethyl)phenylboronic acid
Synonyms
4-Methoxymethylbenzeneboronic acid
4-(Methoxymethyl)phenylboronic acid
CAS Number
279262-11-2
MDL Number
MFCD03788426
PubChem SID
160975723
PubChem CID
3723812

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746531  H Acceptors
H Donor LogD (pH = 5.5) 1.3825552 
LogD (pH = 7.4) 1.3637749  Log P 1.3828 
Molar Refractivity 42.1706 cm3 Polarizability 17.901075 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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