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957120-63-7 molecular structure
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5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid

ChemBase ID: 32716
Molecular Formular: C7H5BBrFO4
Molecular Mass: 262.8256032
Monoisotopic Mass: 261.94482926
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Br)C(=O)O)F)B(O)O
Canonical SMILES:
Brc1cc(B(O)O)c(c(c1)C(=O)O)F
InChI:
InChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12)
InChIKey:
RFODFEHCGMALLT-UHFFFAOYSA-N

Cite this record

CBID:32716 http://www.chembase.cn/molecule-32716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid
IUPAC Traditional name
5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid
Synonyms
2-Fluoro-3-carboxy-5-bromophenylboronic acid
3-Borono-5-bromo-2-fluorobenzoic acid
5-Bromo-3-carboxy-2-fluorobenzeneboronic acid
5-Bromo-3-carboxy-2-fluorophenylboronic acid
CAS Number
957120-63-7
MDL Number
MFCD09800869
PubChem SID
160996023
PubChem CID
44558193

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.061253  H Acceptors
H Donor LogD (pH = 5.5) -0.33015853 
LogD (pH = 7.4) -1.5817069  Log P 2.087 
Molar Refractivity 45.6989 cm3 Polarizability 18.80309 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
237-240°C°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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