4-(2-bromoethoxy)-2-methyl-1-(propan-2-yl)benzene

• ChemBase ID: 232803
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: c1(c(cc(cc1)OCCBr)C)C(C)C
• Canonical SMILES: BrCCOc1ccc(c(c1)C)C(C)C
• InChI: InChI=1S/C12H17BrO/c1-9(2)12-5-4-11(8-10(12)3)14-7-6-13/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: ZDDOZEHPSYXPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)-2-methyl-1-(propan-2-yl)benzene
• IUPAC Traditional name: 4-(2-bromoethoxy)-1-isopropyl-2-methylbenzene
• Synonyms: 2-bromoethyl 4-isopropyl-3-methylphenyl ether

Database IDs

• MDL Number: MFCD04627323
• PubChem SID: 164288713
• PubChem CID: 3686506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4239902
• LogD (pH = 7.4): 4.4239902
• Log P: 4.4239902
• Molar Refractivity: 64.08 cm^3
• Polarizability: 24.51539 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.669

Product Information

• Purity: 95%