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35092-89-8 molecular structure
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4-(methoxycarbonyl)-3-nitrobenzoic acid

ChemBase ID: 75323
Molecular Formular: C9H7NO6
Molecular Mass: 225.15498
Monoisotopic Mass: 225.02733695
SMILES and InChIs

SMILES:
OC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey:
MIIADZYPHVTLPR-UHFFFAOYSA-N

Cite this record

CBID:75323 http://www.chembase.cn/molecule-75323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methoxycarbonyl)-3-nitrobenzoic acid
IUPAC Traditional name
4-(methoxycarbonyl)-3-nitrobenzoic acid
Synonyms
1-Methyl 2-nitroterephthalate
4-(Methoxycarbonyl)-3-nitrobenzoic acid
1-Methyl 2-nitroterephthalate
4-(Methoxycarbonyl)-3-nitrobenzoic acid 95%
Methyl 2-nitro-4-carboxybenzoate
2-Nitroterephthalic acid 1-methyl ester
4-(Methoxycarbonyl)-3-nitrobenzoic acid
2-硝基对苯二酸单甲酯
CAS Number
35092-89-8
EC Number
252-360-5
MDL Number
MFCD00024510
PubChem SID
24873788
162040241
PubChem CID
98592

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0933235  H Acceptors
H Donor LogD (pH = 5.5) -0.80252737 
LogD (pH = 7.4) -1.8881177  Log P 1.5742899 
Molar Refractivity 51.66 cm3 Polarizability 19.19326 Å3
Polar Surface Area 106.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-176°C expand Show data source
176-178 °C(lit.) expand Show data source
176-178°C 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
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
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
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
O2NC6H3-4-(CO2H)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515000 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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