(5S,6R)-5,6-dihydroxy-4-phenylcyclohexa-1,3-diene-1-carboxylate

Base Information

• Chemical Name: (5S,6R)-5,6-dihydroxy-4-phenylcyclohexa-1,3-diene-1-carboxylate
• CAS No.: 205503-99-7
• Molecular Formula: C13H12 O4 . K
• Molecular Weight: 270.324
• DSSTox Substance ID: DTXSID50474530
• Mol file: 205503-99-7.mol

Synonyms:205503-99-7;(5S,6R)-5,6-dihydroxy-4-phenylcyclohexa-1,3-diene-1-carboxylate;ZINC04262118;DTXSID50474530

Chemical Property of (5S,6R)-5,6-dihydroxy-4-phenylcyclohexa-1,3-diene-1-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 473.736°C at 760 mmHg
• Flash Point: 254.419°C
• PSA: 80.59000
• LogP: -0.51830
• Storage Temp.: Freezer (-20°C)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 231.06573383
• Heavy Atom Count: 17
• Complexity: 358

Purity/Quality:

98%min ^*data from raw suppliers

(2R,3S)-1-CARBOXY-4-PHENYL-2,3-DIHYDROXYCYCLOHEXA-4,6-DIENE POTASSIUM SALT 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C(C2O)O)C(=O)[O-]
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C([C@H]([C@H]2O)O)C(=O)[O-]

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