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874219-16-6 molecular structure
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[2-(dimethylcarbamoyl)phenyl]boronic acid

ChemBase ID: 92671
Molecular Formular: C9H12BNO3
Molecular Mass: 193.00748
Monoisotopic Mass: 193.09102365
SMILES and InChIs

SMILES:
B(c1c(cccc1)C(=O)N(C)C)(O)O
Canonical SMILES:
CN(C(=O)c1ccccc1B(O)O)C
InChI:
InChI=1S/C9H12BNO3/c1-11(2)9(12)7-5-3-4-6-8(7)10(13)14/h3-6,13-14H,1-2H3
InChIKey:
NZIOVLXULSCCSG-UHFFFAOYSA-N

Cite this record

CBID:92671 http://www.chembase.cn/molecule-92671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(dimethylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
2-(dimethylcarbamoyl)phenylboronic acid
Synonyms
(2-(Dimethylcarbamoyl)phenyl)boronic acid
2-(Dimethylaminocarbonyl)benzeneboronic acid
2-(Dimethylcarbamoyl)benzeneboronic acid 95%
2-(Dimethylaminocarbonyl)phenylboronic acid
2-(Dimethylcarbamoyl)benzeneboronic acid
2-(二甲基氨甲酰基)苯硼酸
CAS Number
874219-16-6
MDL Number
MFCD03425959
PubChem SID
162079369
PubChem CID
44119823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.324702  H Acceptors
H Donor LogD (pH = 5.5) 0.7832537 
LogD (pH = 7.4) 0.73533916  Log P 0.7839 
Molar Refractivity 49.4753 cm3 Polarizability 20.05955 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110°C expand Show data source
108-110°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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