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849062-01-7 molecular structure
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{3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid

ChemBase ID: 142685
Molecular Formular: C15H15BF2O5
Molecular Mass: 324.0844064
Monoisotopic Mass: 324.09806042
SMILES and InChIs

SMILES:
B(c1c(ccc(c1F)OCc1cc(cc(c1)OC)OC)F)(O)O
Canonical SMILES:
COc1cc(COc2ccc(c(c2F)B(O)O)F)cc(c1)OC
InChI:
InChI=1S/C15H15BF2O5/c1-21-10-5-9(6-11(7-10)22-2)8-23-13-4-3-12(17)14(15(13)18)16(19)20/h3-7,19-20H,8H2,1-2H3
InChIKey:
CKMBETHVNGWKIN-UHFFFAOYSA-N

Cite this record

CBID:142685 http://www.chembase.cn/molecule-142685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid
IUPAC Traditional name
3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenylboronic acid
Synonyms
2,6-Difluoro-3-(3′,5′-dimethoxybenzyloxy)phenylboronic acid
2,6-DIFLUORO-3-(3',5'-DIMETHOXYBENZYLOXY)PHENYLBORONIC ACID
2,6-二氟-3-(3′,5′-二甲氧基苄氧基)苯硼酸
CAS Number
849062-01-7
MDL Number
MFCD07369738
PubChem SID
162236911
24883802
PubChem CID
16217899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.591853  H Acceptors
H Donor LogD (pH = 5.5) 2.9338179 
LogD (pH = 7.4) 2.7220838  Log P 2.9373 
Molar Refractivity 75.0385 cm3 Polarizability 30.138393 Å3
Polar Surface Area 68.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H15BF2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651109 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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INTERNET

INTERNET

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