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1072952-12-5 molecular structure
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(2,4-dichloro-5-nitrophenyl)boronic acid

ChemBase ID: 293696
Molecular Formular: C6H4BCl2NO4
Molecular Mass: 235.81726
Monoisotopic Mass: 234.96104337
SMILES and InChIs

SMILES:
O=[N+](c1c(Cl)cc(Cl)c(B(O)O)c1)[O-]
Canonical SMILES:
OB(c1cc([N+](=O)[O-])c(cc1Cl)Cl)O
InChI:
InChI=1S/C6H4BCl2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2,11-12H
InChIKey:
QZUUWAWNYJMANP-UHFFFAOYSA-N

Cite this record

CBID:293696 http://www.chembase.cn/molecule-293696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dichloro-5-nitrophenyl)boronic acid
IUPAC Traditional name
2,4-dichloro-5-nitrophenylboronic acid
Synonyms
(2,4-Dichloro-5-nitrophenyl)boronic acid
2,4-DICHLORO-5-NITROPHENYLBORONIC ACID
CAS Number
1072952-12-5
PubChem SID
180679227
PubChem CID
44754756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44754756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.102452  H Acceptors
H Donor LogD (pH = 5.5) 2.6283226 
LogD (pH = 7.4) 2.5511575  Log P 2.6294 
Molar Refractivity 46.5336 cm3 Polarizability 19.454588 Å3
Polar Surface Area 83.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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