2-(3-fluorophenyl)propane-1,3-diol

• ChemBase ID: 240491
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: c1(cc(F)ccc1)C(CO)CO
• Canonical SMILES: OCC(c1cccc(c1)F)CO
• InChI: InChI=1S/C9H11FO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-4,8,11-12H,5-6H2
• InChIKey: GLVQOLNQHNHNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)propane-1,3-diol
• IUPAC Traditional name: 2-(3-fluorophenyl)propane-1,3-diol
• Synonyms: 2-(3-fluorophenyl)propane-1,3-diol

Database IDs

• MDL Number: MFCD21199011
• PubChem SID: 164296401
• PubChem CID: 65422197

CALCULATED PROPERTIES

• Acid pKa: 14.975471
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.60711014
• LogD (pH = 7.4): 0.60711014
• Log P: 0.60711014
• Molar Refractivity: 44.1468 cm^3
• Polarizability: 16.708082 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%