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3119-15-1 molecular structure
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3-amino-2,4,6-triiodobenzoic acid

ChemBase ID: 55919
Molecular Formular: C7H4I3NO2
Molecular Mass: 514.82557
Monoisotopic Mass: 514.73762237
SMILES and InChIs

SMILES:
c1(c(c(c(cc1I)I)N)I)C(=O)O
Canonical SMILES:
OC(=O)c1c(I)cc(c(c1I)N)I
InChI:
InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKey:
QMQFFHSJUJDRPG-UHFFFAOYSA-N

Cite this record

CBID:55919 http://www.chembase.cn/molecule-55919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2,4,6-triiodobenzoic acid
IUPAC Traditional name
3-amino-2,4,6-triiodobenzoic acid
Synonyms
3-Amino-2,4,6-triiodobenzoic acid
3-Amino-2,4,6-triiodobenzoic acid
3-氨基-2,4,6-三碘苯甲酸
CAS Number
3119-15-1
EC Number
221-493-0
MDL Number
MFCD00007681
PubChem SID
162060682
PubChem CID
18387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1930504  H Acceptors
H Donor LogD (pH = 5.5) 1.2926854 
LogD (pH = 7.4) 0.13985313  Log P 3.5887363 
Molar Refractivity 78.1021 cm3 Polarizability 30.328848 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 196°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% (dry wt.), may cont. up to 1 mole of water expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207075 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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