1-(3-bromopropoxy)-3,5-dimethylbenzene

• ChemBase ID: 249803
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(cc(cc(c1)C)C)OCCCBr
• Canonical SMILES: BrCCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H15BrO/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8H,3-5H2,1-2H3
• InChIKey: FGTRKEKWAVDNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-3,5-dimethylbenzene
• Synonyms: 1-(3-bromopropoxy)-3,5-dimethylbenzene

Database IDs

• CAS Number: 3245-53-2
• MDL Number: MFCD02030529
• PubChem SID: 164305713
• PubChem CID: 4962698

CALCULATED PROPERTIES

• Molar Refractivity: 59.7958 cm^3
• Polarizability: 22.69032 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• 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

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%