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89694-46-2 molecular structure
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[2-chloro-5-(hydroxymethyl)phenyl]boronic acid

ChemBase ID: 32684
Molecular Formular: C7H8BClO3
Molecular Mass: 186.40062
Monoisotopic Mass: 186.0255022
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CO)Cl)B(O)O
Canonical SMILES:
OCc1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C7H8BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
InChIKey:
OMQUJFBGPRFTIO-UHFFFAOYSA-N

Cite this record

CBID:32684 http://www.chembase.cn/molecule-32684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-chloro-5-(hydroxymethyl)phenyl]boronic acid
IUPAC Traditional name
2-chloro-5-(hydroxymethyl)phenylboronic acid
Synonyms
2-Chloro-5-hydroxymethylphenylboronic acid
2-Chloro-5-(hydroxymethyl)benzeneboronic acid
2-Chloro-5-methoxyphenylboronic acid
2-Chloro-5-methoxybenzeneboronic acid
2-氯-5-甲氧基苯硼酸
CAS Number
89694-46-2
1003042-59-8
MDL Number
MFCD06659858
MFCD06656270
PubChem SID
160995991
PubChem CID
17750231

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.372458  H Acceptors
H Donor LogD (pH = 5.5) 1.321921 
LogD (pH = 7.4) 1.2787524  Log P 1.3225 
Molar Refractivity 42.2242 cm3 Polarizability 17.908312 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
106-110°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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
95+% 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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