1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene

• ChemBase ID: 797978
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: C(c1cc(cc(c1)C(F)(F)F)OC)Br
• Canonical SMILES: BrCc1cc(OC)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3O/c1-14-8-3-6(5-10)2-7(4-8)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: HUXGOSMQAOCVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methoxy-5-(trifluoromethyl)benzene
• Synonyms: 3-Methoxy-5-(trifluoromethyl)benzyl bromide

Database IDs

• CAS Number: 916421-00-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4661603
• LogD (pH = 7.4): 3.4661603
• Log P: 3.4661603
• Molar Refractivity: 51.3453 cm^3
• Polarizability: 18.881008 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%