4-(2,2,2-trifluoroethoxy)phenol

• ChemBase ID: 98601
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: Oc1ccc(cc1)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)O)(F)F
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2
• InChIKey: CWLQMEMHOVBEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)phenol
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)phenol
• Synonyms: 4-(2,2,2-Trifluoroethoxy)phenol

Database IDs

• CAS Number: 129560-99-2
• MDL Number: MFCD04972983
• PubChem SID: 162084997
• PubChem CID: 13085348

CALCULATED PROPERTIES

• Acid pKa: 9.898933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4670882
• LogD (pH = 7.4): 2.4657383
• Log P: 2.4671054
• Molar Refractivity: 39.9522 cm^3
• Polarizability: 14.776032 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.367

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%