3-propylbenzene-1,2-diol

• ChemBase ID: 291827
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CCCc1cccc(O)c1O
• Canonical SMILES: CCCc1cccc(c1O)O
• InChI: InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3
• InChIKey: GOZVFLWHGAXTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylbenzene-1,2-diol
• IUPAC Traditional name: 3-propylbenzene-1,2-diol
• Synonyms: 3-Propylbenzene-1,2-diol

Database IDs

• CAS Number: 2896-63-1
• MDL Number: MFCD00873219
• PubChem SID: 180677358
• PubChem CID: 3014143

CALCULATED PROPERTIES

• Acid pKa: 9.549456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7686353
• LogD (pH = 7.4): 2.7656255
• Log P: 2.768674
• Molar Refractivity: 44.263 cm^3
• Polarizability: 16.983002 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%