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1679-64-7 molecular structure
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3-(methoxycarbonyl)benzoic acid

ChemBase ID: 23644
Molecular Formular: C9H8O4
Molecular Mass: 180.15742
Monoisotopic Mass: 180.04225874
SMILES and InChIs

SMILES:
C(=O)(c1cc(C(=O)OC)ccc1)O
Canonical SMILES:
COC(=O)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey:
WMZNGTSLFSJHMZ-UHFFFAOYSA-N

Cite this record

CBID:23644 http://www.chembase.cn/molecule-23644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methoxycarbonyl)benzoic acid
IUPAC Traditional name
isophthalic acid, methyl ester
Synonyms
mono-Methyl isophthalate
Benzene-1,3-dicarboxylic acid monomethyl ester
Isophthalic acid monomethyl ester
Methyl hydrogen isophthalate
3-(Methoxycarbonyl)benzoic acid
间苯二甲酸单甲酯
间苯二甲酸氢甲酯
CAS Number
1679-64-7
1877-71-0
MDL Number
MFCD00029972
Beilstein Number
2048750
PubChem SID
24879458
160986951
PubChem CID
601880

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8491127  H Acceptors
H Donor LogD (pH = 5.5) -0.020471422 
LogD (pH = 7.4) -1.6048318  Log P 1.6343057 
Molar Refractivity 45.3395 cm3 Polarizability 17.138458 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-194°C expand Show data source
194 - 196°C expand Show data source
194-196 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.033 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
C6H4(CO2H)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555401 external link
Application
Exploited in the synthesis of polymer films.1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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