(1S,2S)-3-iodocyclohexa-3,5-diene-1,2-diol

• ChemBase ID: 295130
• Molecular Formular: C6H7IO2
• Molecular Mass: 238.02305
• Monoisotopic Mass: 237.94907746
• SMILES: IC1=CC=C[C@@H]([C@@H]1O)O
• Canonical SMILES: O[C@H]1[C@@H](O)C=CC=C1I
• InChI: InChI=1S/C6H7IO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
• InChIKey: PGCYZXIWKRRLCW-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-3-iodocyclohexa-3,5-diene-1,2-diol
• IUPAC Traditional name: (1S,2S)-3-iodocyclohexa-3,5-diene-1,2-diol
• Synonyms: cis-(1S,2S)-3-Iodo-3,5-cyclohexadiene-1,2-diol

Database IDs

• CAS Number: 138769-92-3
• PubChem SID: 180680661
• PubChem CID: 10900672

CALCULATED PROPERTIES

• Acid pKa: 12.711353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35542434
• LogD (pH = 7.4): 0.35542226
• Log P: 0.35542437
• Molar Refractivity: 45.8361 cm^3
• Polarizability: 17.031065 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%