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1072951-94-0 molecular structure
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[4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenyl]boronic acid

ChemBase ID: 141194
Molecular Formular: C17H21BO5
Molecular Mass: 316.15664
Monoisotopic Mass: 316.14820417
SMILES and InChIs

SMILES:
B(c1cc(c(c(c1)C)COc1cc(cc(c1)OC)OC)C)(O)O
Canonical SMILES:
COc1cc(OCc2c(C)cc(cc2C)B(O)O)cc(c1)OC
InChI:
InChI=1S/C17H21BO5/c1-11-5-13(18(19)20)6-12(2)17(11)10-23-16-8-14(21-3)7-15(9-16)22-4/h5-9,19-20H,10H2,1-4H3
InChIKey:
KSHLSSLREUYDHF-UHFFFAOYSA-N

Cite this record

CBID:141194 http://www.chembase.cn/molecule-141194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenyl]boronic acid
IUPAC Traditional name
4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenylboronic acid
Synonyms
3,5-Dimethyl-4-(3′,5′-dimethoxybenzyloxy)phenylboronic acid
3,5-二甲基-4-(3′,5′-二甲氧基苄氧基)苯硼酸
CAS Number
1072951-94-0
MDL Number
MFCD08276774
PubChem SID
162235429
24883697
PubChem CID
16217878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
652121 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.783095  H Acceptors
H Donor LogD (pH = 5.5) 3.592475 
LogD (pH = 7.4) 3.5751805  Log P 3.5927 
Molar Refractivity 84.6881 cm3 Polarizability 34.205006 Å3
Polar Surface Area 68.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 °C (dec.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C17H21BO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652121 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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