4-(3-bromopropoxy)-1,2-dimethylbenzene

• ChemBase ID: 255754
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(c(ccc(c1)OCCCBr)C)C
• Canonical SMILES: BrCCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H15BrO/c1-9-4-5-11(8-10(9)2)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: CJDDDZNHLXWDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromopropoxy)-1,2-dimethylbenzene
• IUPAC Traditional name: 4-(3-bromopropoxy)-1,2-dimethylbenzene
• Synonyms: 3-bromopropyl 3,4-dimethylphenyl ether

Database IDs

• MDL Number: MFCD00596678
• PubChem SID: 164311664
• PubChem CID: 10890096

CALCULATED PROPERTIES

• 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: 22.689623 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.07

Product Information

• Purity: 95%