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20319-44-2 molecular structure
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1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate

ChemBase ID: 145827
Molecular Formular: C11H12O5
Molecular Mass: 224.20998
Monoisotopic Mass: 224.06847348
SMILES and InChIs

SMILES:
COc1cc(cc(c1)C(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(OC)cc(c1)C(=O)OC
InChI:
InChI=1S/C11H12O5/c1-14-9-5-7(10(12)15-2)4-8(6-9)11(13)16-3/h4-6H,1-3H3
InChIKey:
XZWYGKPSIBDYDY-UHFFFAOYSA-N

Cite this record

CBID:145827 http://www.chembase.cn/molecule-145827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate
IUPAC Traditional name
1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate
Synonyms
Dimethyl 5-methoxyisophthalate
METHYL 5-METHOXY-ISOPHTHALATE
5-甲氧基-异邻苯二甲酸二甲酯
CAS Number
20319-44-2
71590-08-4
MDL Number
MFCD00272337
PubChem SID
162240029
24877614
PubChem CID
4167302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4167302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8225285  LogD (pH = 7.4) 1.8225285 
Log P 1.8225285  Molar Refractivity 56.5718 cm3
Polarizability 21.75603 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-112 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
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
Linear Formula
CH3OC6H3(CO2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528773 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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