1-fluoro-2-methyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 93888
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: Fc1ccc(cc1C)OC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F4O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
• InChIKey: LDJIIVLZXUJESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-fluoro-2-methyl-4-(trifluoromethoxy)benzene
• Synonyms: 1-Fluoro-2-methyl-4-(trifluoromethoxy)benzene; 2-Fluoro-5-(trifluoromethoxy)toluene 98%

Database IDs

• MDL Number: MFCD07368733
• PubChem SID: 162080543
• PubChem CID: 2783323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0604806
• LogD (pH = 7.4): 4.0604806
• Log P: 4.0604806
• Molar Refractivity: 34.3859 cm^3
• Polarizability: 13.911886 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful