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850567-94-1 molecular structure
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[4-bromo-2-chloro-5-(hydroxymethyl)phenyl]boronic acid

ChemBase ID: 298330
Molecular Formular: C7H7BBrClO3
Molecular Mass: 265.29668
Monoisotopic Mass: 263.93601416
SMILES and InChIs

SMILES:
B(c1cc(c(cc1Cl)Br)CO)(O)O
Canonical SMILES:
OCc1cc(B(O)O)c(cc1Br)Cl
InChI:
InChI=1S/C7H7BBrClO3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-2,11-13H,3H2
InChIKey:
MCRDAQPPTRUCCN-UHFFFAOYSA-N

Cite this record

CBID:298330 http://www.chembase.cn/molecule-298330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-bromo-2-chloro-5-(hydroxymethyl)phenyl]boronic acid
IUPAC Traditional name
4-bromo-2-chloro-5-(hydroxymethyl)phenylboronic acid
Synonyms
4-Bromo-2-chloro-5-methoxyphenylboronic acid
2-Bromo-4-chloroanisole-5-boronic acid
4-Bromo-2-chloro-5-methoxybenzeneboronic acid
4-溴-2-氯-5-甲氧基苯硼酸
CAS Number
850567-94-1
MDL Number
MFCD06659862
PubChem SID
180683861
PubChem CID
73995496

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.346114  H Acceptors
H Donor LogD (pH = 5.5) 2.113685 
LogD (pH = 7.4) 2.0679572  Log P 2.1143 
Molar Refractivity 49.847 cm3 Polarizability 20.883692 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260-268°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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