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

• ChemBase ID: 163047
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1cc(cc(c1C)OCCCBr)C
• Canonical SMILES: Cc1ccc(cc1OCCCBr)C
• InChI: InChI=1S/C11H15BrO/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: DRFYEIPEKLGMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropoxy)-1,4-dimethylbenzene
• IUPAC Traditional name: 2-(3-bromopropoxy)-1,4-dimethylbenzene
• Synonyms: 2-(3-Bromopropoxy)-1,4-dimethyl-benzene; 3-(2,5-Xylyloxy)propyl Bromide; 1-Bromo-3-(2,5-dimethylphenoxy)propane; 3-Bromopropyl-2,5-xylyl Ether; 2-(3-bromopropoxy)-1,4-dimethylbenzene

Database IDs

• CAS Number: 3245-55-4
• MDL Number: MFCD00078661
• PubChem SID: 162257182
• PubChem CID: 4962697

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: 22.69076 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane; Methanol
• Apperance: Colourless Oil
• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%