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161950-10-3 molecular structure
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(4-chloro-3-methylphenyl)boronic acid

ChemBase ID: 32845
Molecular Formular: C7H8BClO2
Molecular Mass: 170.40122
Monoisotopic Mass: 170.03058758
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)C)B(O)O
Canonical SMILES:
OB(c1ccc(c(c1)C)Cl)O
InChI:
InChI=1S/C7H8BClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKey:
UZDPQDBLCJDUAX-UHFFFAOYSA-N

Cite this record

CBID:32845 http://www.chembase.cn/molecule-32845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-methylphenyl)boronic acid
IUPAC Traditional name
4-chloro-3-methylphenylboronic acid
Synonyms
4-Chloro-3-methylbenzeneboronic acid
4-Chloro-3-methylphenylboronic acid
4-Chloro-m-tolylboronic acid
4-Chloro-3-methylbenzeneboronic acid
4-Chloro-3-methylphenylboronic acid
4-氯-3-甲基苯硼酸
CAS Number
161950-10-3
MDL Number
MFCD02683104
PubChem SID
160996152
PubChem CID
3786632

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.749236  H Acceptors
H Donor LogD (pH = 5.5) 2.6247568 
LogD (pH = 7.4) 2.6060903  Log P 2.625 
Molar Refractivity 40.4495 cm3 Polarizability 17.178318 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
238-242°C expand Show data source
238-242°C expand Show data source
Storage Warning
IRRITANT 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 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
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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