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957062-89-4 molecular structure
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(2-bromo-6-fluoro-3-methoxyphenyl)boronic acid

ChemBase ID: 32633
Molecular Formular: C7H7BBrFO3
Molecular Mass: 248.8420832
Monoisotopic Mass: 247.9655647
SMILES and InChIs

SMILES:
c1(c(c(ccc1F)OC)Br)B(O)O
Canonical SMILES:
COc1ccc(c(c1Br)B(O)O)F
InChI:
InChI=1S/C7H7BBrFO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3,11-12H,1H3
InChIKey:
WCXHRSAUPYPWHO-UHFFFAOYSA-N

Cite this record

CBID:32633 http://www.chembase.cn/molecule-32633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromo-6-fluoro-3-methoxyphenyl)boronic acid
IUPAC Traditional name
2-bromo-6-fluoro-3-methoxyphenylboronic acid
Synonyms
(2-Bromo-6-fluoro-3-methoxyphenyl)boronic acid
2-Bromo-3-methoxy-6-fluorophenylboronic acid
2-Bromo-6-fluoro-3-methoxyphenylboronic acid
2-Bromo-6-fluoro-3-methoxybenzeneboronic acid
2-Bromo-6-fluoro-3-methoxyphenylboronic acid
2-溴-6-氟-3-甲氧基苯硼酸
CAS Number
957062-89-4
MDL Number
MFCD08276828
PubChem SID
24884564
160995940
PubChem CID
16218134

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.3184  Molar Refractivity 44.9059 cm3
Polarizability 18.81972 Å3 Polar Surface Area 49.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.831695  H Acceptors
H Donor LogD (pH = 5.5) 2.3163922 
LogD (pH = 7.4) 2.1821496 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-135 °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)
C7H7BBrFO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662011 external link
Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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