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41046-67-7 molecular structure
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2-iodobenzene-1,3-diol

ChemBase ID: 288111
Molecular Formular: C6H5IO2
Molecular Mass: 236.00717
Monoisotopic Mass: 235.9334274
SMILES and InChIs

SMILES:
Oc1cccc(O)c1I
Canonical SMILES:
Oc1cccc(c1I)O
InChI:
InChI=1S/C6H5IO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H
InChIKey:
BNJXHRMYHDWZKL-UHFFFAOYSA-N

Cite this record

CBID:288111 http://www.chembase.cn/molecule-288111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodobenzene-1,3-diol
IUPAC Traditional name
2-iodobenzene-1,3-diol
Synonyms
2-Iodobenzene-1,3-diol
2-Iodo-1,3-dihydroxybenzene
2-Iodobenzene-1,3-diol
2-Iodoresorcinol
CAS Number
41046-67-7
MDL Number
MFCD09701440
PubChem SID
180673642
PubChem CID
616833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 616833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.15677  H Acceptors
H Donor LogD (pH = 5.5) 2.29411 
LogD (pH = 7.4) 2.2251391  Log P 2.2950597 
Molar Refractivity 43.3823 cm3 Polarizability 16.882908 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-109°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95+% expand Show data source
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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