3-tert-butylbenzene-1,2-diol

• ChemBase ID: 291828
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(C)(C)c1cccc(O)c1O
• Canonical SMILES: Oc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3
• InChIKey: JIGUICYYOYEXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzene-1,2-diol
• IUPAC Traditional name: 3-tert-butylbenzene-1,2-diol
• Synonyms: 3-(tert-Butyl)benzene-1,2-diol

Database IDs

• CAS Number: 4026-05-5
• MDL Number: MFCD00515124
• PubChem SID: 180677359
• PubChem CID: 77643

CALCULATED PROPERTIES

• Acid pKa: 9.623732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.911139
• LogD (pH = 7.4): 2.908601
• Log P: 2.9111714
• Molar Refractivity: 48.6857 cm^3
• Polarizability: 18.823896 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%