2-(3-bromopropoxy)-1,3-dimethylbenzene

• ChemBase ID: 273951
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(c(cccc1C)C)OCCCBr
• Canonical SMILES: BrCCCOc1c(C)cccc1C
• InChI: InChI=1S/C11H15BrO/c1-9-5-3-6-10(2)11(9)13-8-4-7-12/h3,5-6H,4,7-8H2,1-2H3
• InChIKey: OILQSIAPINGGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropoxy)-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(3-bromopropoxy)-1,3-dimethylbenzene
• Synonyms: 2-(3-bromopropoxy)-1,3-dimethylbenzene

Database IDs

• MDL Number: MFCD00596680
• PubChem SID: 164329861
• PubChem CID: 14302308

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7523623
• LogD (pH = 7.4): 3.7523623
• Log P: 3.7523623
• Molar Refractivity: 59.7958 cm^3
• Polarizability: 22.691883 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%