2-(1-bromoethyl)-1,3-difluoro-5-methoxybenzene

• ChemBase ID: 235288
• Molecular Formular: C9H9BrF2O
• Molecular Mass: 251.0679664
• Monoisotopic Mass: 249.98048335
• SMILES: c1(c(cc(cc1F)OC)F)C(Br)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(Br)C
• InChI: InChI=1S/C9H9BrF2O/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-5H,1-2H3
• InChIKey: DZFKFYONROXEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-bromoethyl)-1,3-difluoro-5-methoxybenzene
• IUPAC Traditional name: 2-(1-bromoethyl)-1,3-difluoro-5-methoxybenzene
• Synonyms: 2-(1-bromoethyl)-1,3-difluoro-5-methoxybenzene

Database IDs

• MDL Number: MFCD12789513
• PubChem SID: 164291198
• PubChem CID: 61084482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2902908
• LogD (pH = 7.4): 3.2902908
• Log P: 3.2902908
• Molar Refractivity: 50.2232 cm^3
• Polarizability: 18.883377 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.847

Product Information

• Purity: 95%