1-bromo-4-(octyloxy)benzene

• ChemBase ID: 79438
• Molecular Formular: C14H21BrO
• Molecular Mass: 285.21994
• Monoisotopic Mass: 284.07757729
• SMILES: Brc1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C14H21BrO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3
• InChIKey: UVBFFPZGOOKWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(octyloxy)benzene
• IUPAC Traditional name: 1-bromo-4-(octyloxy)benzene
• Synonyms: 1-(4-bromophenoxy)octane; 4-Bromophenyl n-octyl ether; 4-(n-Octyloxy)bromobenzene; 1-Bromo-4-(n-octyloxy)benzene; 1-溴-4-(正辛氧基)苯

Database IDs

• CAS Number: 96693-05-9
• MDL Number: MFCD00043445
• PubChem SID: 162044201
• PubChem CID: 145298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.686501
• LogD (pH = 7.4): 5.686501
• Log P: 5.686501
• Molar Refractivity: 72.4216 cm^3
• Polarizability: 28.419668 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 135-137°C/0.5mm
• Refractive Index: 1.5180

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%