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870779-02-5 molecular structure
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(2,6-difluoro-3-methoxyphenyl)boronic acid

ChemBase ID: 32615
Molecular Formular: C7H7BF2O3
Molecular Mass: 187.9364864
Monoisotopic Mass: 188.04563092
SMILES and InChIs

SMILES:
c1(c(ccc(c1F)OC)F)B(O)O
Canonical SMILES:
COc1ccc(c(c1F)B(O)O)F
InChI:
InChI=1S/C7H7BF2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
InChIKey:
WSRQWTCBDHWVGY-UHFFFAOYSA-N

Cite this record

CBID:32615 http://www.chembase.cn/molecule-32615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-difluoro-3-methoxyphenyl)boronic acid
IUPAC Traditional name
2,6-difluoro-3-methoxyphenylboronic acid
Synonyms
2,6-Difluoro-5-methoxyphenylboronic acid
2,6-Difluoro-3-methoxybenzeneboronic acid
2,6-Difluoro-3-methoxyphenylboronic acid
2,6-DIFLUORO-3-METHOXYPHENYLBORONIC ACID
2,6-二氟-3-甲氧基苯硼酸
CAS Number
870779-02-5
MDL Number
MFCD06657880
PubChem SID
24883699
160995922
PubChem CID
2783131

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5938296  H Acceptors
H Donor LogD (pH = 5.5) 1.6626337 
LogD (pH = 7.4) 1.4516582  Log P 1.6661 
Molar Refractivity 37.4995 cm3 Polarizability 15.605258 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-114 °C(lit.) expand Show data source
112-114°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7BF2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652164 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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