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850568-41-1 molecular structure
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(4-acetamido-2-methylphenyl)boronic acid

ChemBase ID: 298194
Molecular Formular: C9H12BNO3
Molecular Mass: 193.00748
Monoisotopic Mass: 193.09102365
SMILES and InChIs

SMILES:
B(c1ccc(cc1C)NC(=O)C)(O)O
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)C)B(O)O
InChI:
InChI=1S/C9H12BNO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5,13-14H,1-2H3,(H,11,12)
InChIKey:
FUXZNWRIDFSERI-UHFFFAOYSA-N

Cite this record

CBID:298194 http://www.chembase.cn/molecule-298194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-acetamido-2-methylphenyl)boronic acid
IUPAC Traditional name
4-acetamido-2-methylphenylboronic acid
Synonyms
4-(Acetylaminomethyl)phenylboronic acid
4-(Acetamidomethyl)benzeneboronic acid
4-(乙酰胺基甲基)苯硼酸
CAS Number
850568-41-1
MDL Number
MFCD06659818
PubChem SID
180683725
PubChem CID
24901768

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24901768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.842389  H Acceptors
H Donor LogD (pH = 5.5) 1.4323037 
LogD (pH = 7.4) 1.4171772  Log P 1.4325 
Molar Refractivity 50.5077 cm3 Polarizability 20.184813 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278-280°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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