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303175-44-2 molecular structure
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2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid

ChemBase ID: 164353
Molecular Formular: C13H7ClF2INO2
Molecular Mass: 409.5544564
Monoisotopic Mass: 408.91781059
SMILES and InChIs

SMILES:
c1c(ccc(c1Cl)Nc1c(c(ccc1C(=O)O)F)F)I
Canonical SMILES:
Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)O
InChI:
InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
InChIKey:
XCNBGWKQXRQKSA-UHFFFAOYSA-N

Cite this record

CBID:164353 http://www.chembase.cn/molecule-164353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid
IUPAC Traditional name
2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid
Synonyms
2-[(2-Chloro-4-iodophenyl)amino]-3,4-difluoro-benzoic Acid
2-(2-Chloro-4-iodophenylamino)-3,4-difluorobenzoic Acid
CAS Number
303175-44-2
PubChem SID
162258488
PubChem CID
10112191

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C367210 external link Add to cart
PubChem 10112191 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10112191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5719216  H Acceptors
H Donor LogD (pH = 5.5) 4.266714 
LogD (pH = 7.4) 2.8365145  Log P 6.1891475 
Molar Refractivity 80.4005 cm3 Polarizability 30.194996 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light-Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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