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1072951-85-9 molecular structure
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(6-bromo-2-fluoro-3-propoxyphenyl)boronic acid

ChemBase ID: 140408
Molecular Formular: C9H11BBrFO3
Molecular Mass: 276.8952432
Monoisotopic Mass: 275.99686483
SMILES and InChIs

SMILES:
B(c1c(ccc(c1F)OCCC)Br)(O)O
Canonical SMILES:
CCCOc1ccc(c(c1F)B(O)O)Br
InChI:
InChI=1S/C9H11BBrFO3/c1-2-5-15-7-4-3-6(11)8(9(7)12)10(13)14/h3-4,13-14H,2,5H2,1H3
InChIKey:
NRFJKFUWHJKBRV-UHFFFAOYSA-N

Cite this record

CBID:140408 http://www.chembase.cn/molecule-140408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromo-2-fluoro-3-propoxyphenyl)boronic acid
IUPAC Traditional name
6-bromo-2-fluoro-3-propoxyphenylboronic acid
Synonyms
6-Brom-2-fluor-3-propoxyphenylboronsäure
6-Bromo-2-fluoro-3-propoxyphenylboronic acid
6-溴-2-氟-3-丙氧基苯硼酸
CAS Number
1072951-85-9
MDL Number
MFCD09038422
PubChem SID
24884868
162234652
PubChem CID
16218192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
666882 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8526893  H Acceptors
H Donor LogD (pH = 5.5) 3.1275868 
LogD (pH = 7.4) 2.998813  Log P 3.1295 
Molar Refractivity 54.1785 cm3 Polarizability 22.398186 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
119-125 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Linear Formula
(CH3CH2CH2O)C6H2(Br)(F)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666882 external link
General description
May contain 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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