3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
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3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
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CAS No:
2689-68-1
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Formula:
C6H8O3S
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Chemical Name:
3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
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Synonyms:
3-Thiophenecarboxylic acid,tetrahydro-4-oxo-,methyl ester;4-Carbomethoxy-3-thiophanone;Methyl tetrahydro-4-oxo-3-thiophenecarboxylate;Methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate;Tetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester;4-Carbomethoxy-2,3,4,5-tetrahydro-3-thiophenone;Methyl 4-oxotetrahydrothiophene-3-carboxylate;Methyl 4-oxotetrahydrothienyl-3-carboxylate;NSC 127560;4-Oxotetrahydrothiophene-3-carboxylic acid methyl ester;99328-39-9
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CAS No:
3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester Basic Attributes
160.19
160.19
220-256-9
127560
2934999090
Characteristics
68.7
-0.10
1.3±0.1 g/cm3
37-38 °C
128.5-129.5 °C @ Press: 20 Torr
116.7±15.4 °C
1.528
Safety Information
IRRITANT
36/37/38
26-37/39
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302+H312+H332
|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester Use and Manufacturing
Used in the preparation of a new class of neuroleptic agents.
3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester: INACTIVE
Computed Properties
Molecular Weight:160.19
XLogP3:0.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:160.01941529
Monoisotopic Mass:160.01941529
Topological Polar Surface Area:68.7
Heavy Atom Count:10
Complexity:166
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
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