(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

Base Information

• Chemical Name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
• CAS No.: 161578-47-8
• Molecular Formula: C8H8 O6
• Molecular Weight: 200.1455
• DSSTox Substance ID: DTXSID00331548
• Nikkaji Number: J2.374.430I
• Wikidata: Q27098105
• Metabolomics Workbench ID: 50157
• Mol file: 161578-47-8.mol

Synonyms:(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid;161578-47-8;Terephthalate-1,2-cis-dihydrodiol;(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate;cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate;C06318;SCHEMBL638100;CHEBI:15564;DTXSID00331548;Q27098105

Chemical Property of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 5.78E-14mmHg at 25°C
• Boiling Point: 541.1°Cat760mmHg
• Flash Point: 295.1°C
• PSA: 115.06000
• Density: 1.854g/cm³
• LogP: -1.25620
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 200.03208797
• Heavy Atom Count: 14
• Complexity: 342

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(C(C=C1C(=O)O)O)(C(=O)O)O
• Isomeric SMILES: C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O

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