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871333-07-2 molecular structure
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{3-[ethyl(methyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 92699
Molecular Formular: C10H14BNO3
Molecular Mass: 207.03406
Monoisotopic Mass: 207.10667371
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C(=O)N(C)CC)(O)O
Canonical SMILES:
CCN(C(=O)c1cccc(c1)B(O)O)C
InChI:
InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-5-4-6-9(7-8)11(14)15/h4-7,14-15H,3H2,1-2H3
InChIKey:
WVUBMQPFOZJFAA-UHFFFAOYSA-N

Cite this record

CBID:92699 http://www.chembase.cn/molecule-92699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[ethyl(methyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
3-[ethyl(methyl)carbamoyl]phenylboronic acid
Synonyms
3-[(N-Ethyl-N-methylamino)carbonyl]benzeneboronic acid 98%
3-(N-Ethyl-N-methylaminocarbonyl)phenylboronic acid
3-[Ethyl(methyl)carbamoyl]benzeneboronic acid
3-[乙基(甲基)氨甲酰]苯硼酸
CAS Number
871333-07-2
MDL Number
MFCD08056369
PubChem SID
162079397
PubChem CID
44119833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.608  H Acceptors
H Donor LogD (pH = 5.5) 1.1260632 
LogD (pH = 7.4) 1.1004362  Log P 1.1264 
Molar Refractivity 54.2239 cm3 Polarizability 21.894136 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
73-76°C expand Show data source
73-76°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
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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