1-methoxy-4-(trifluoromethyl)benzene

• ChemBase ID: 100078
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: O(c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3
• InChIKey: CFIPQRIPCRRISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)anisole; 4-Methoxybenzotrifluoride

Database IDs

• CAS Number: 402-52-8
• MDL Number: MFCD03094456
• PubChem SID: 162086414
• PubChem CID: 600604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.693423
• LogD (pH = 7.4): 2.693423
• Log P: 2.693423
• Molar Refractivity: 38.4949 cm^3
• Polarizability: 14.044282 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant