1-(methoxymethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 292066
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: FC(c1cc(COC)ccc1)(F)F
• Canonical SMILES: COCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3O/c1-13-6-7-3-2-4-8(5-7)9(10,11)12/h2-5H,6H2,1H3
• InChIKey: SYNGSIMIBZUBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(methoxymethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(Methoxymethyl)-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 380633-51-2
• MDL Number: MFCD11504958
• PubChem SID: 180677597
• PubChem CID: 14926720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.726871
• LogD (pH = 7.4): 2.726871
• Log P: 2.726871
• Molar Refractivity: 43.5988 cm^3
• Polarizability: 15.846777 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%