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389621-79-8 molecular structure
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(3-amino-5-nitrophenyl)boronic acid hydrochloride

ChemBase ID: 74653
Molecular Formular: C6H8BClN2O4
Molecular Mass: 218.40272
Monoisotopic Mass: 218.02656483
SMILES and InChIs

SMILES:
Cl.B(c1cc(cc(c1)[N+](=O)[O-])N)(O)O
Canonical SMILES:
Nc1cc(cc(c1)[N+](=O)[O-])B(O)O.Cl
InChI:
InChI=1S/C6H7BN2O4.ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;/h1-3,10-11H,8H2;1H
InChIKey:
QRMMGONMBRVVKK-UHFFFAOYSA-N

Cite this record

CBID:74653 http://www.chembase.cn/molecule-74653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-amino-5-nitrophenyl)boronic acid hydrochloride
IUPAC Traditional name
3-amino-5-nitrophenylboronic acid hydrochloride
Synonyms
3-Amino-5-nitrobenzeneboronic acid hydrochloride 97%
(3-AMINO-5-NITROPHENYL)BORONIC ACID HYDROCHLORIDE
3-Amino-5-nitrophenylboronic acid hydrochloride
3-Amino-5-nitrobenzeneboronic acid hydrochloride
3-氨基-5-硝基苯硼酸盐酸盐
CAS Number
389621-79-8
MDL Number
MFCD03411933
PubChem SID
162039572
PubChem CID
16427089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.419419  H Acceptors
H Donor LogD (pH = 5.5) 0.80967575 
LogD (pH = 7.4) 0.7707415  Log P 0.8102 
Molar Refractivity 41.6244 cm3 Polarizability 16.635344 Å3
Polar Surface Area 109.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-141°C expand Show data source
136-141°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
96% expand Show data source
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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