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609-86-9 molecular structure
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2-amino-3,5-diiodobenzoic acid

ChemBase ID: 107698
Molecular Formular: C7H5I2NO2
Molecular Mass: 388.92904
Monoisotopic Mass: 388.84097441
SMILES and InChIs

SMILES:
Nc1c(I)cc(I)cc1C(=O)O
Canonical SMILES:
Ic1cc(I)c(c(c1)C(=O)O)N
InChI:
InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
InChIKey:
RFIBDMCPIREZKC-UHFFFAOYSA-N

Cite this record

CBID:107698 http://www.chembase.cn/molecule-107698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,5-diiodobenzoic acid
IUPAC Traditional name
2-amino-3,5-diiodobenzoic acid
Synonyms
2-AMINO-3,5-DIIODOBENZOIC ACID
2-Amino-3,5-diiodobenzoic acid
3,5-Diiodoanthranilic acid
3,5-Diiodoanthranilic acid
2-Amino-3,5-diiodobenzoic acid
2-氨基-3,5-二碘苯甲酸
3,5-二碘邻氨基苯甲酸
2-氨基-3,5-二碘苯甲酸
CAS Number
609-86-9
EC Number
210-201-7
MDL Number
MFCD00007682
Beilstein Number
779429
PubChem SID
24857108
162094859
PubChem CID
69116

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4259605  H Acceptors
H Donor LogD (pH = 5.5) 2.1842759 
LogD (pH = 7.4) 0.42799854  Log P 3.3097918 
Molar Refractivity 64.7396 cm3 Polarizability 24.705202 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241-243 °C(lit.) expand Show data source
ca 240°C dec. expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
CB2999300 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
I2C6H2(NH2)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204623 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 283487 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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