4-(propan-2-yl)benzene-1,3-diol

• ChemBase ID: 71481
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1cc(c(cc1O)O)C(C)C
• Canonical SMILES: Oc1ccc(c(c1)O)C(C)C
• InChI: InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
• InChIKey: LNFVQIGQENWZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-isopropylbenzene-1,3-diol
• Synonyms: 4-Isopropylbenzene-1,3-diol; 4-Isopropylresorcinol; 1,3-Dihydroxy-4-(prop-2-yl)benzene

Database IDs

• CAS Number: 23504-03-2
• MDL Number: MFCD05663778
• PubChem SID: 162037064
• PubChem CID: 90135

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.6443405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6110933
• LogD (pH = 7.4): 2.608671
• Log P: 2.6111243
• Molar Refractivity: 44.2106 cm^3
• Polarizability: 16.980246 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT

Product Information

• Purity: 95+%