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850568-01-3 molecular structure
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[2-(bromomethyl)-4-fluorophenyl]boronic acid

ChemBase ID: 94333
Molecular Formular: C7H7BBrFO2
Molecular Mass: 232.8426832
Monoisotopic Mass: 231.97065008
SMILES and InChIs

SMILES:
BrCc1cc(ccc1B(O)O)F
Canonical SMILES:
BrCc1cc(F)ccc1B(O)O
InChI:
InChI=1S/C7H7BBrFO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,11-12H,4H2
InChIKey:
SAHGEZUSQVBFDM-UHFFFAOYSA-N

Cite this record

CBID:94333 http://www.chembase.cn/molecule-94333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(bromomethyl)-4-fluorophenyl]boronic acid
IUPAC Traditional name
2-(bromomethyl)-4-fluorophenylboronic acid
Synonyms
2-(Bromomethyl)-4-fluorobenzeneboronic acid 97%
2-Bromomethyl-4-fluorophenylboronic acid
2-Borono-5-fluorobenzyl bromide
2-Bromomethyl-4-fluorobenzeneboronic acid
2-BROMOMETHYL-4-FLUOROPHENYLBORONIC ACID
2-溴甲基-4-氟苯硼酸
CAS Number
850568-01-3
MDL Number
MFCD06659867
PubChem SID
162080987
PubChem CID
44717311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.704007  H Acceptors
H Donor LogD (pH = 5.5) 2.45373 
LogD (pH = 7.4) 2.4330642  Log P 2.454 
Molar Refractivity 43.6703 cm3 Polarizability 17.946619 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
169-171°C expand Show data source
169-171°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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