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15126-06-4 molecular structure
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methyl 4-hydroxy-3-iodobenzoate

ChemBase ID: 70076
Molecular Formular: C8H7IO3
Molecular Mass: 278.04385
Monoisotopic Mass: 277.94399208
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)O)I)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)I)O
InChI:
InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey:
PXNOLLHARLSLHY-UHFFFAOYSA-N

Cite this record

CBID:70076 http://www.chembase.cn/molecule-70076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-3-iodobenzoate
IUPAC Traditional name
methyl 4-hydroxy-3-iodobenzoate
Synonyms
Methyl 4-hydroxy-3-iodobenzoate
4-Hydroxy-3-iodobenzoic acid methyl ester
Methyl 4-hydroxy-3-iodobenzoate
4-羟基-3-碘苯甲酸甲酯
CAS Number
15126-06-4
MDL Number
MFCD05664378
PubChem SID
162035801
24882467
PubChem CID
11346465

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.405142  H Acceptors
H Donor LogD (pH = 5.5) 2.596774 
LogD (pH = 7.4) 2.3069475  Log P 2.602102 
Molar Refractivity 53.4267 cm3 Polarizability 20.703539 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
155-159 °C(lit.) expand Show data source
155-159°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive 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
22-41 expand Show data source
Safety Statements
26-36/39-60 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H7IO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631949 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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