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116529-62-5 molecular structure
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4-iodo-2-nitrobenzoic acid

ChemBase ID: 171688
Molecular Formular: C7H4INO4
Molecular Mass: 293.01543
Monoisotopic Mass: 292.91850561
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])I
Canonical SMILES:
Ic1ccc(c(c1)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C7H4INO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
InChIKey:
IZBFYNYRKIUGSG-UHFFFAOYSA-N

Cite this record

CBID:171688 http://www.chembase.cn/molecule-171688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-2-nitrobenzoic acid
IUPAC Traditional name
4-iodo-2-nitrobenzoic acid
Synonyms
4-Iodo-2-nitrobenzoic Acid
CAS Number
116529-62-5
PubChem SID
164227598
PubChem CID
18919883

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I715600 external link Add to cart
PubChem 18919883 external link
Data Source Data ID Price
TRC
I715600 external link Add to cart Please log in.
Data Source Data ID
PubChem 18919883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.284341  H Acceptors
H Donor LogD (pH = 5.5) -0.54429233 
LogD (pH = 7.4) -1.0185957  Log P 2.4997573 
Molar Refractivity 54.0014 cm3 Polarizability 20.128193 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I715600 external link
4-Iodo-2-nitrobenzoic acid is used in the preparation of aromatic amide derivatives as ACC inhibitor.

REFERENCES

REFERENCES

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  • • Asakawa, H., et al.: Chem. Pharm. Bull, 27, 1287 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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