1-bromo-4-octylbenzene

• ChemBase ID: 79454
• Molecular Formular: C14H21Br
• Molecular Mass: 269.22054
• Monoisotopic Mass: 268.08266267
• SMILES: Brc1ccc(cc1)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1ccc(cc1)Br
• InChI: InChI=1S/C14H21Br/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8H2,1H3
• InChIKey: OOZQSVXPBCINJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-octylbenzene
• IUPAC Traditional name: 1-bromo-4-octylbenzene
• Synonyms: 1-(4-Bromophenyl)octane; 4-(Oct-1-yl)bromobenzene; 1-(4-bromophenyl)octane; p-Octylbromobenzene; 4-n-Octylbromobenzene; 1-Bromo-4-n-octylbenzene; 1-溴-4-正辛基苯

Database IDs

• CAS Number: 51554-93-9
• MDL Number: MFCD00038348
• PubChem SID: 162044217
• PubChem CID: 142854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3674006
• LogD (pH = 7.4): 6.3674006
• Log P: 6.3674006
• Molar Refractivity: 70.929 cm^3
• Polarizability: 27.640945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%