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7359-14-0 molecular structure
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2-hydroxy-5-iodo-3-methoxybenzaldehyde

ChemBase ID: 295963
Molecular Formular: C8H7IO3
Molecular Mass: 278.04385
Monoisotopic Mass: 277.94399208
SMILES and InChIs

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

Cite this record

CBID:295963 http://www.chembase.cn/molecule-295963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-iodo-3-methoxybenzaldehyde
IUPAC Traditional name
2-hydroxy-5-iodo-3-methoxybenzaldehyde
Synonyms
5-Iodo-o-vanillin
2-Hydroxy-5-iodo-3-methoxybenzaldehyde
2-羟基-5-碘-3-甲氧基苯甲醛
CAS Number
7359-14-0
MDL Number
MFCD00016594
PubChem SID
180681494
PubChem CID
7020611

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 7020611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.502231  H Acceptors
H Donor LogD (pH = 5.5) 2.8030276 
LogD (pH = 7.4) 2.7707033  Log P 2.803456 
Molar Refractivity 54.4486 cm3 Polarizability 20.690634 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
127-130°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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