(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol

• ChemBase ID: 295121
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CC1=CC=C[C@@H]([C@@H]1O)O
• Canonical SMILES: O[C@@H]1C(=CC=C[C@@H]1O)C
• InChI: InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1
• InChIKey: FTZZKLFGNQOODA-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
• IUPAC Traditional name: toluene-cis-dihydrodiol
• Synonyms: cis-(1S,2R)-3-Methyl-3,5-cyclohexadiene-1,2-diol

Database IDs

• CAS Number: 25506-13-2
• PubChem SID: 180680652
• PubChem CID: 440399

CALCULATED PROPERTIES

• Acid pKa: 13.345603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.037122726
• LogD (pH = 7.4): 0.037122242
• Log P: 0.037122734
• Molar Refractivity: 36.8442 cm^3
• Polarizability: 13.651456 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%