1-(4-bromobutoxy)-3-(trifluoromethyl)benzene

• ChemBase ID: 261385
• Molecular Formular: C11H12BrF3O
• Molecular Mass: 297.1115896
• Monoisotopic Mass: 296.00236166
• SMILES: C(c1cc(OCCCCBr)ccc1)(F)(F)F
• Canonical SMILES: BrCCCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12BrF3O/c12-6-1-2-7-16-10-5-3-4-9(8-10)11(13,14)15/h3-5,8H,1-2,6-7H2
• InChIKey: PMAFRLNIEQFVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobutoxy)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-bromobutoxy)-3-(trifluoromethyl)benzene
• Synonyms: 1-(4-bromobutoxy)-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11213831
• PubChem SID: 164317295
• PubChem CID: 12836763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1207304
• LogD (pH = 7.4): 4.1207304
• Log P: 4.1207304
• Molar Refractivity: 60.3317 cm^3
• Polarizability: 22.427073 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 4.629

Product Information

• Purity: 95%