2-ethylbenzene-1,4-diol

• ChemBase ID: 293943
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Oc1ccc(O)cc1CC
• Canonical SMILES: CCc1cc(O)ccc1O
• InChI: InChI=1S/C8H10O2/c1-2-6-5-7(9)3-4-8(6)10/h3-5,9-10H,2H2,1H3
• InChIKey: VJIDDJAKLVOBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzene-1,4-diol
• IUPAC Traditional name: 2-ethylbenzene-1,4-diol
• Synonyms: 2-Ethylbenzene-1,4-diol

Database IDs

• CAS Number: 2349-70-4
• MDL Number: MFCD00017398
• PubChem SID: 180679474
• PubChem CID: 3083760

CALCULATED PROPERTIES

• Acid pKa: 9.872856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.324087
• LogD (pH = 7.4): 2.3226533
• Log P: 2.3241053
• Molar Refractivity: 39.662 cm^3
• Polarizability: 15.139492 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%