3-ethylbenzene-1,2-diol

• ChemBase ID: 291829
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: CCc1cccc(O)c1O
• Canonical SMILES: CCc1cccc(c1O)O
• InChI: InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3
• InChIKey: UUCQGNWZASKXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylbenzene-1,2-diol
• IUPAC Traditional name: 3-ethylcatechol
• Synonyms: 3-Ethylbenzene-1,2-diol

Database IDs

• CAS Number: 933-99-3
• MDL Number: MFCD21604516
• PubChem SID: 180677360
• PubChem CID: 70278

CALCULATED PROPERTIES

• Acid pKa: 9.557742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3240674
• LogD (pH = 7.4): 2.3211143
• Log P: 2.3241053
• Molar Refractivity: 39.662 cm^3
• Polarizability: 15.141843 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%