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619-44-3 molecular structure
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methyl 4-iodobenzoate

ChemBase ID: 11736
Molecular Formular: C8H7IO2
Molecular Mass: 262.04445
Monoisotopic Mass: 261.94907746
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)OC)I
Canonical SMILES:
COC(=O)c1ccc(cc1)I
InChI:
InChI=1S/C8H7IO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey:
DYUWQWMXZHDZOR-UHFFFAOYSA-N

Cite this record

CBID:11736 http://www.chembase.cn/molecule-11736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-iodobenzoate
IUPAC Traditional name
methyl 4-iodobenzoate
Synonyms
Methyl 4-iodobenzoate
4-Iodobenzoic acid methyl ester
Methyl 4-iodobenzoate
对碘苯甲酸甲酯
4-碘苯甲酸甲酯
CAS Number
619-44-3
EC Number
210-597-1
MDL Number
MFCD00016353
PubChem SID
160975043
24885468
PubChem CID
69273

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9056673  LogD (pH = 7.4) 2.9056673 
Log P 2.9056673  Molar Refractivity 51.4458 cm3
Polarizability 19.985182 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
112-116 °C expand Show data source
114-116°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
51/53 expand Show data source
Safety Statements
26-37-60 expand Show data source
61 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679100 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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