Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
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Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
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CAS No:
28868-76-0
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Formula:
C5H7ClO4
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Chemical Name:
Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
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Synonyms:
Propanedioic acid,2-chloro-,1,3-dimethyl ester;Malonic acid,chloro-,dimethyl ester;Propanedioic acid,chloro-,dimethyl ester;Dimethyl chloromalonate;Dimethyl α-chloromalonate;Chloropropanedioic acid dimethyl ester;Dimethyl 2-chloromalonate;Dimethyl 2-chloropropanedioate;1,3-Dimethyl 2-chloropropanedioate;2-Chloro-malonic acid dimethyl ester;73621-75-7
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CAS No:
Propanedioic acid, 2-chloro-, 1,3-dimethyl ester Basic Attributes
166.56
166.56
249-275-0
QH3S4XL5PI
DTXSID6049018
Safety Information
III
8
UN 3265 8/PG 2
3
R34
S26-S36/37/39-S45
C:Corrosive;
P280-P305 + P351 + P338-P310
H314
|Danger|H314 (97.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory.
Propanedioic acid, 2-chloro-, 1,3-dimethyl ester Use and Manufacturing
To a flame dried round bottom flask was added: 750 [P1] (1.0 eq, 3.00 mmol) of tri-n-butylphosphine (MW = [202 ;] d = 0.81 g/ml) (Cytec) 9 ml of THF and 410 [U. L] (1.0 eq, 3.00 mmol) of 2- chlorodimethylmalonate (MW = 166.56 ; d = 1.305 g/ml) (Aldrich Chemicals, [95%] purity) under argon. A clear, colourless solution formed. The flask was flushed and kept under a slightly positive pressure of argon and was stirred at room temperature for 2 minutes. Then, 420 pl (1.0 eq, 3.01 mmol) of dry and distilled triethylamine (MW = 101.19 ; d = 0. 726 g/ml) was added via syringe, following which addition the clear, colourless solution became a clumpy, off-white slurry. The reaction was monitored by TLC. After 1 hour, the reaction mixture was gravity filtered and the precipitate was washed thoroughly with THF. The filtrate was concentrated and dried in vacuo to yield 1.009 g of a clear yellow oil consisting essentially of di (methoxycarbonyl) methylene tri-n-butylphosphorane, obtained in quantitative yield. The product was characterized by [1H-NMR] (see Figure 1), 13C-NMR, and infrared (IR), mass spectroscopy (MS) and the spectra obtained were consistent with di (methoxycarbonyl) methylene tri-n-butylphosphorane.
Computed Properties
Molecular Weight:166.56
XLogP3:0.9
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:166.0032864
Monoisotopic Mass:166.0032864
Topological Polar Surface Area:52.6
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
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