1-(3-bromopropoxy)-4-tert-butylbenzene

• ChemBase ID: 249751
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: C(c1ccc(cc1)OCCCBr)(C)(C)C
• Canonical SMILES: BrCCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H19BrO/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h5-8H,4,9-10H2,1-3H3
• InChIKey: ICMBGLLJDBJDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-tert-butylbenzene
• Synonyms: 1-(3-bromopropoxy)-4-tert-butylbenzene

Database IDs

• CAS Number: 3245-63-4
• MDL Number: MFCD00596641
• PubChem SID: 164305661
• PubChem CID: 1622575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2705755
• LogD (pH = 7.4): 4.2705755
• Log P: 4.2705755
• Molar Refractivity: 68.3793 cm^3
• Polarizability: 26.415724 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.948

Product Information

• Purity: 95%