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1072951-82-6 molecular structure
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(3,5-dibromo-2-fluorophenyl)boronic acid

ChemBase ID: 140637
Molecular Formular: C6H4BBr2FO2
Molecular Mass: 297.7121632
Monoisotopic Mass: 295.86551199
SMILES and InChIs

SMILES:
B(c1cc(cc(c1F)Br)Br)(O)O
Canonical SMILES:
Brc1cc(Br)c(c(c1)B(O)O)F
InChI:
InChI=1S/C6H4BBr2FO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
InChIKey:
IOOXXDZRFJBCLR-UHFFFAOYSA-N

Cite this record

CBID:140637 http://www.chembase.cn/molecule-140637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dibromo-2-fluorophenyl)boronic acid
IUPAC Traditional name
3,5-dibromo-2-fluorophenylboronic acid
Synonyms
3,5-Dibromo-2-fluorophenylboronic acid
(3,5-Dibromo-2-fluorophenyl)boronic acid
3,5-二溴-2-氟苯硼酸
CAS Number
1072951-82-6
MDL Number
MFCD08276977
PubChem SID
162234878
PubChem CID
46738676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.041291  H Acceptors
H Donor LogD (pH = 5.5) 3.3616598 
LogD (pH = 7.4) 3.2739553  Log P 3.3629 
Molar Refractivity 46.0655 cm3 Polarizability 19.42437 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256-275 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C6H4BBr2FO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661937 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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