4-Oxocyclohexanecarboxylic acid
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4-Oxocyclohexanecarboxylic acid
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CAS No:
874-61-3
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Formula:
C7H10O3
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Chemical Name:
4-Oxocyclohexanecarboxylic acid
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Synonyms:
Cyclohexanecarboxylic acid,4-oxo-;4-Oxocyclohexanecarboxylic acid;4-Ketocyclohexanecarboxylic acid;Cyclohexanone-4-carboxylic acid;4-Oxo-1-cyclohexanecarboxylic acid;4-Ketocyclohexylcarboxylic acid
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CAS No:
Description
Off-White Solid
4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
Characteristics
54.4
-0.1
1.2±0.1 g/cm3
75-76 °C @ Solvent: Benzene
210 °C @ Press: 25 Torr
155.3±22.4 °C
1.500
Safety Information
NONH for all modes of transport
3
22-41
26-39
Xi: Irritant;
P280-P305 + P351 + P338
H302-H318
|Danger|H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Oxocyclohexanecarboxylic acid Use and Manufacturing
4-Oxocyclohexanecarboxylic Acid is used in the preparation of Indomethacin (I641000) analogues used in the treatment of prostate cancer. In addition it is used in the synthesis of β-alanine derivative s as glucagon receptor antagonists.
Computed Properties
Molecular Weight:142.15
XLogP3:-0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:142.062994177
Monoisotopic Mass:142.062994177
Topological Polar Surface Area:54.4
Heavy Atom Count:10
Complexity:152
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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