2-bromo-1-butoxy-4-methylbenzene

• ChemBase ID: 262305
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(c(ccc(c1)C)OCCCC)Br
• Canonical SMILES: CCCCOc1ccc(cc1Br)C
• InChI: InChI=1S/C11H15BrO/c1-3-4-7-13-11-6-5-9(2)8-10(11)12/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: MTTSUCJWTOUROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-butoxy-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-butoxy-4-methylbenzene
• Synonyms: 2-bromo-1-butoxy-4-methylbenzene

Database IDs

• MDL Number: MFCD11156053
• PubChem SID: 164318215
• PubChem CID: 28602511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4216475
• LogD (pH = 7.4): 4.4216475
• Log P: 4.4216475
• Molar Refractivity: 59.0588 cm^3
• Polarizability: 22.863785 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.92

Product Information

• Purity: 95%