1-(2-bromoethyl)-3-(trifluoromethoxy)benzene

• ChemBase ID: 241123
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: C(Oc1cc(ccc1)CCBr)(F)(F)F
• Canonical SMILES: BrCCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O/c10-5-4-7-2-1-3-8(6-7)14-9(11,12)13/h1-3,6H,4-5H2
• InChIKey: RZHWLCIKYSVRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-(trifluoromethoxy)benzene
• Synonyms: 1-(2-bromoethyl)-3-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11846561
• PubChem SID: 164297033
• PubChem CID: 22929647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.465756
• LogD (pH = 7.4): 4.465756
• Log P: 4.465756
• Molar Refractivity: 46.7337 cm^3
• Polarizability: 18.833498 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.051

Product Information

• Purity: 95%