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279261-81-3 molecular structure
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(3-chloro-4-methylphenyl)boronic acid; formaldehyde

ChemBase ID: 298349
Molecular Formular: C8H10BClO3
Molecular Mass: 200.4272
Monoisotopic Mass: 200.04115226
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)C)(O)O.C=O
Canonical SMILES:
OB(c1ccc(c(c1)Cl)C)O.C=O
InChI:
InChI=1S/C7H8BClO2.CH2O/c1-5-2-3-6(8(10)11)4-7(5)9;1-2/h2-4,10-11H,1H3;1H2
InChIKey:
WSRYVFTUFQDZBJ-UHFFFAOYSA-N

Cite this record

CBID:298349 http://www.chembase.cn/molecule-298349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-4-methylphenyl)boronic acid; formaldehyde
IUPAC Traditional name
3-chloro-4-methylphenylboronic acid; formaldehyde
Synonyms
3-Chloro-4-ethoxyphenylboronic acid
3-Chloro-4-ethoxybenzeneboronic acid
3-氯-4-乙氧基苯硼酸
CAS Number
279261-81-3
MDL Number
MFCD03701556
PubChem SID
180683880
PubChem CID
73995518

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.768759  H Acceptors
H Donor LogD (pH = 5.5) 2.6247675 
LogD (pH = 7.4) 2.6069045  Log P 2.625 
Molar Refractivity 40.4495 cm3 Polarizability 17.171875 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
230-236°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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