1-bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 292016
• Molecular Formular: C10H10BrF3O2
• Molecular Mass: 299.0844096
• Monoisotopic Mass: 297.98162622
• SMILES: FC(c1cc(C(OC)OC)ccc1Br)(F)F
• Canonical SMILES: COC(c1ccc(c(c1)C(F)(F)F)Br)OC
• InChI: InChI=1S/C10H10BrF3O2/c1-15-9(16-2)6-3-4-8(11)7(5-6)10(12,13)14/h3-5,9H,1-2H3
• InChIKey: VJXCLYNQGFPBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1314987-38-6
• MDL Number: MFCD19684125
• PubChem SID: 180677547
• PubChem CID: 54758759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7745261
• LogD (pH = 7.4): 3.7745261
• Log P: 3.7745261
• Molar Refractivity: 57.0027 cm^3
• Polarizability: 21.54336 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%