1-(4-fluorophenyl)propan-1-ol

• ChemBase ID: 99158
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: Fc1ccc(cc1)C(CC)O
• Canonical SMILES: CCC(c1ccc(cc1)F)O
• InChI: InChI=1S/C9H11FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
• InChIKey: CBNKDCZWGZSHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)propan-1-ol
• Synonyms: alpha-Ethyl-4-fluorobenzyl alcohol; 1-(4-Fluorophenyl)-1-hydroxypropane; 1-(4-Fluorophenyl)propan-1-ol

Database IDs

• CAS Number: 701-47-3
• MDL Number: MFCD00021912
• PubChem SID: 162085450
• PubChem CID: 102470

CALCULATED PROPERTIES

• Acid pKa: 14.45376
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2876954
• LogD (pH = 7.4): 2.2876954
• Log P: 2.2876954
• Molar Refractivity: 42.0331 cm^3
• Polarizability: 16.123018 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116°C/17mm
• Flash Point: >110°C
• Refractive Index: 1.5000
• Hydrophobicity(logP): 2.085

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%