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6313-17-3 molecular structure
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3-iodo-5-nitrobenzoic acid

ChemBase ID: 54724
Molecular Formular: C7H4INO4
Molecular Mass: 293.01543
Monoisotopic Mass: 292.91850561
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)cc(c1)I)[O-]
Canonical SMILES:
Ic1cc(cc(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKey:
GFGURBBHVJTXDU-UHFFFAOYSA-N

Cite this record

CBID:54724 http://www.chembase.cn/molecule-54724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-5-nitrobenzoic acid
IUPAC Traditional name
3-iodo-5-nitrobenzoic acid
Synonyms
3-Carboxy-5-iodonitrobenzene
3-Iodo-5-nitrobenzoic acid 95+%
3-Iodo-5-nitrobenzoic acid
CAS Number
6313-17-3
MDL Number
MFCD00068827
PubChem SID
162059487
PubChem CID
80580

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5592287  H Acceptors
H Donor LogD (pH = 5.5) 0.5650916 
LogD (pH = 7.4) -0.85707927  Log P 2.4997573 
Molar Refractivity 54.0014 cm3 Polarizability 20.12487 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 166 °C expand Show data source
165-166°C expand Show data source
167 - 169°C expand Show data source
Hydrophobicity(logP)
2.995 expand Show data source
Storage Warning
Harmful/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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