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5438-36-8 molecular structure
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4-hydroxy-3-iodo-5-methoxybenzaldehyde

ChemBase ID: 89421
Molecular Formular: C8H7IO3
Molecular Mass: 278.04385
Monoisotopic Mass: 277.94399208
SMILES and InChIs

SMILES:
O=Cc1cc(c(c(c1)I)O)OC
Canonical SMILES:
COc1cc(C=O)cc(c1O)I
InChI:
InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey:
FBBCSYADXYILEH-UHFFFAOYSA-N

Cite this record

CBID:89421 http://www.chembase.cn/molecule-89421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3-iodo-5-methoxybenzaldehyde
IUPAC Traditional name
4-hydroxy-3-iodo-5-methoxybenzaldehyde
Synonyms
5-Iodovanillin
4-hydroxy-3-iodo-5-methoxybenzaldehyde
5-IODOVANILLIN
5-Iodovanillin 97%
4-Hydroxy-3-iodo-5-methoxybenzaldehyde
5-碘香兰素
CAS Number
5438-36-8
EC Number
226-617-7
MDL Number
MFCD00006941
Beilstein Number
2049762
PubChem SID
24847905
162076301
PubChem CID
79499

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.762868  H Acceptors
H Donor LogD (pH = 5.5) 2.1305685 
LogD (pH = 7.4) 1.4415966  Log P 2.153456 
Molar Refractivity 54.4486 cm3 Polarizability 20.698889 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
180-182°C expand Show data source
181-184°C expand Show data source
183-185 °C(lit.) expand Show data source
Storage Warning
Air & Light Sensitive 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
IC6H2(OCH3)(OH)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213949 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 129488 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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