1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester
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1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester
structure -
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CAS No:
99-27-4
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Formula:
C10H11NO4
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Chemical Name:
1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester
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Synonyms:
1,3-Benzenedicarboxylic acid,5-amino-,1,3-dimethyl ester;Isophthalic acid,5-amino-,dimethyl ester;1,3-Benzenedicarboxylic acid,5-amino-,dimethyl ester;3,5-Dicarbomethoxyaniline;5-Aminoisophthalic acid dimethyl ester;Dimethyl 5-aminoisophthalate;Dimethyl 5-aminobenzene-1,3-dicarboxylate;5-Aminobenzene-1,3-dicarboxylic acid dimethyl ester;Methyl 5-amino-3-(methoxycarbonyl)benzoate;NSC 34721;3,5-Dimethoxycarbonylaniline;3,5-Bis(methoxycarbonyl)aniline;5-Aminoisophthalic acid methyl ester;1,3-Dimethyl 5-aminobenzene-1,3-dicarboxylate;50891-97-9;942063-56-1
- Categories:
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CAS No:
1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester Basic Attributes
209.2
209.20
202-743-8
34721
DTXSID2059190
2922499990
Characteristics
78.6
0.9
Similar White Powder
1.2±0.1 g/cm3
176-178 °C
178-180 °C
191.0±18.7 °C
1.558
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36
Xi:Irritant;
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 76 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester Use and Manufacturing
General procedure: The hydrogenation of nitroarenes was carried out in a Teflon-lined stainless steel autoclave equipped with a pressure gauge anda magnetic stirrer. Typically, a mixture of 0.5 mmol nitroarene, 15molpercent Co/C–N–X catalyst, 100 L n-hexadecane and 2 mL solventwas introduced into the reactor at room temperature. Air in theautoclave was purged several times with H2. Then, the reactionbegan by starting the agitation (600 r/min) when hydrogen was reg-ulated to 1 MPa after the reaction temperature was reached. Afterreaction, the solid was isolated from the solution by centrifuga-tion. The products in the solution were quantified and identifiedby GC–MS analysis (Shimadzu GCMS-QP5050A equipped with a0.25 mm × 30 m DB-WAX capillary column).1H NMR and13C NMRdata were obtained on Bruker Avance III 400 spectrometer usingCDCl3or DMSO-d6 as solvent and tetrmethylsilane (TMS) as aninternal standard. The pure product in the scale-up experimentwas obtained by flash column chromatography (petroleum ether and ethyl acetate).
1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester: ACTIVE
Computed Properties
Molecular Weight:209.20
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:209.06880783
Monoisotopic Mass:209.06880783
Topological Polar Surface Area:78.6
Heavy Atom Count:15
Complexity:230
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester
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