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352534-84-0 molecular structure
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[3-bromo-5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 142227
Molecular Formular: C9H11BBrFO3
Molecular Mass: 276.8952432
Monoisotopic Mass: 275.99686483
SMILES and InChIs

SMILES:
B(c1cc(cc(c1OC(C)C)Br)F)(O)O
Canonical SMILES:
CC(Oc1c(Br)cc(cc1B(O)O)F)C
InChI:
InChI=1S/C9H11BBrFO3/c1-5(2)15-9-7(10(13)14)3-6(12)4-8(9)11/h3-5,13-14H,1-2H3
InChIKey:
QPUAAHCYYDGERH-UHFFFAOYSA-N

Cite this record

CBID:142227 http://www.chembase.cn/molecule-142227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-bromo-5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
3-bromo-5-fluoro-2-isopropoxyphenylboronic acid
Synonyms
3-Bromo-5-fluoro-2-isopropoxyphenylboronic acid
3-BROMO-5-FLUORO-2-ISOPROPOXYPHENYLBORONIC ACID
3-溴-5-氟-2-异丙氧基苯硼酸
CAS Number
352534-84-0
MDL Number
MFCD06798051
PubChem SID
24878612
162236457
PubChem CID
16217051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1674185  H Acceptors
H Donor LogD (pH = 5.5) 3.073072 
LogD (pH = 7.4) 3.005829  Log P 3.074 
Molar Refractivity 54.0733 cm3 Polarizability 22.404581 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
63-68 °C(lit.) expand Show data source
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
Linear Formula
BrC6H2(F)(OCH(CH3)2)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542520 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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