5-propylbenzene-1,3-diol

• ChemBase ID: 256557
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1c(cc(cc1O)CCC)O
• Canonical SMILES: CCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C9H12O2/c1-2-3-7-4-8(10)6-9(11)5-7/h4-6,10-11H,2-3H2,1H3
• InChIKey: FRNQLQRBNSSJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propylbenzene-1,3-diol
• IUPAC Traditional name: 5-propylbenzene-1,3-diol
• Synonyms: 5-propylbenzene-1,3-diol

Database IDs

• MDL Number: MFCD10686919
• PubChem SID: 164312467
• PubChem CID: 3083600

CALCULATED PROPERTIES

• Acid pKa: 9.359531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7686143
• LogD (pH = 7.4): 2.7639594
• Log P: 2.768674
• Molar Refractivity: 44.263 cm^3
• Polarizability: 16.980732 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%