1-(bromomethyl)-3-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 262056
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: C(COc1cc(CBr)ccc1)(F)(F)F
• Canonical SMILES: BrCc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O/c10-5-7-2-1-3-8(4-7)14-6-9(11,12)13/h1-4H,5-6H2
• InChIKey: NCRZHMNFZDUFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-(bromomethyl)-3-(2,2,2-trifluoroethoxy)benzene

Database IDs

• MDL Number: MFCD11180513
• PubChem SID: 164317966
• PubChem CID: 43141711

CALCULATED PROPERTIES

• Acid pKa: 19.85877
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5434082
• LogD (pH = 7.4): 3.5434082
• Log P: 3.5434082
• Molar Refractivity: 50.8217 cm^3
• Polarizability: 18.895336 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%