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4068-75-1 molecular structure
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methyl 2-hydroxy-5-iodobenzoate

ChemBase ID: 44210
Molecular Formular: C8H7IO3
Molecular Mass: 278.04385
Monoisotopic Mass: 277.94399208
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(ccc(c1)I)O
Canonical SMILES:
COC(=O)c1cc(I)ccc1O
InChI:
InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChIKey:
NRSWJTRJHPRZMH-UHFFFAOYSA-N

Cite this record

CBID:44210 http://www.chembase.cn/molecule-44210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-5-iodobenzoate
IUPAC Traditional name
methyl 2-hydroxy-5-iodobenzoate
Synonyms
Methyl 2-hydroxy-5-iodobenzenecarboxylate
Methyl 5-iodosalicylate
Methyl 2-hydroxy-5-iodobenzoate
5-Iodosalicylic acid methyl ester
Methyl 2-hydroxy-5-iodobenzoate
Methyl 5-iodosalicylate
5-碘水杨酸甲酯
CAS Number
4068-75-1
MDL Number
MFCD00016462
PubChem SID
162048973
PubChem CID
248910

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.290914  H Acceptors
H Donor LogD (pH = 5.5) 3.2520323 
LogD (pH = 7.4) 3.2465985  Log P 3.252102 
Molar Refractivity 53.4267 cm3 Polarizability 20.695507 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-78°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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