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2314-37-6 molecular structure
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3-iodo-4-methoxybenzaldehyde

ChemBase ID: 90923
Molecular Formular: C8H7IO2
Molecular Mass: 262.04445
Monoisotopic Mass: 261.94907746
SMILES and InChIs

SMILES:
O(c1c(cc(cc1)C=O)I)C
Canonical SMILES:
O=Cc1ccc(c(c1)I)OC
InChI:
InChI=1S/C8H7IO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey:
RVWOHBWQJGLXIJ-UHFFFAOYSA-N

Cite this record

CBID:90923 http://www.chembase.cn/molecule-90923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-4-methoxybenzaldehyde
IUPAC Traditional name
3-iodo-4-methoxybenzaldehyde
Synonyms
3-Iodo-p-anisaldehyde
4-Formyl-2-iodoanisole
3-Iodo-4-methoxybenzaldehyde
3-Iodo-4-methoxybenzaldehyde
CAS Number
2314-37-6
MDL Number
MFCD01009500
PubChem SID
162077627
PubChem CID
1494376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1494376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4570215  LogD (pH = 7.4) 2.4570215 
Log P 2.4570215  Molar Refractivity 52.4677 cm3
Polarizability 19.988781 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-112 °C expand Show data source
Storage Warning
Toxic/Harmful/Store under Argon/Keep Cold/Moisture Sensitive/Light Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H400 expand Show data source
GHS Precautionary statements
P273-P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7IO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722278 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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