3-[3-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 98505
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: OCCCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
• InChIKey: QWXKQVIMGVVIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 3-(3-(Trifluoromethyl)phenyl)propan-1-ol; 3-(3-Hydroxyprop-1-yl)benzotrifluoride; 3-(3-Hydroxyprop-1-yl)-alpha,alpha,alpha-trifluorotoluene; 3-[3-(Trifluoromethyl)phenyl]propan-1-ol; 3-[3-(Trifluoromethyl)phenyl]propan-1-ol; 3-(Trifluoromethyl)benzenepropanol

Database IDs

• CAS Number: 78573-45-2
• PubChem SID: 162084925
• PubChem CID: 18755618

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8169744
• LogD (pH = 7.4): 2.8169744
• Log P: 2.8169744
• Molar Refractivity: 48.2036 cm^3
• Polarizability: 17.518938 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil
• Boiling Point: 68-71°C/0.4mm
• Density: 1.1

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Corrosive/Keep Cold

Product Information

• Purity: 95+%; 97%