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78887-38-4 molecular structure
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(3-acetamido-2-nitrophenyl)boronic acid

ChemBase ID: 89904
Molecular Formular: C8H9BN2O5
Molecular Mass: 223.97846
Monoisotopic Mass: 224.0604518
SMILES and InChIs

SMILES:
B(c1c(c(ccc1)NC(=O)C)[N+](=O)[O-])(O)O
Canonical SMILES:
CC(=O)Nc1cccc(c1[N+](=O)[O-])B(O)O
InChI:
InChI=1S/C8H9BN2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4,13-14H,1H3,(H,10,12)
InChIKey:
XJRVFUIJKNFQBX-UHFFFAOYSA-N

Cite this record

CBID:89904 http://www.chembase.cn/molecule-89904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-acetamido-2-nitrophenyl)boronic acid
IUPAC Traditional name
3-acetamido-2-nitrophenylboronic acid
Synonyms
3-Acetamido-2-nitrobenzeneboronic acid 96%
3-Acetylamino-2-nitrophenylboronic acid
3-Acetamido-2-nitrobenzeneboronic acid
3-乙酰氨基-2-硝基苯硼酸
CAS Number
78887-38-4
MDL Number
MFCD06659828
PubChem SID
162076759
PubChem CID
44119623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.836811  H Acceptors
H Donor LogD (pH = 5.5) 0.91691566 
LogD (pH = 7.4) 0.78400755  Log P 0.9189 
Molar Refractivity 52.7912 cm3 Polarizability 20.414406 Å3
Polar Surface Area 115.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-162°C expand Show data source
161-162°C expand Show data source
Storage Warning
Irritant 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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